| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:16:08 UTC |
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| Update Date | 2016-11-09 01:16:14 UTC |
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| Accession Number | CHEM020610 |
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| Identification |
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| Common Name | Moexiprilat |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HMDB Contaminants - Urine
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 2-(2-(1-Carboxy-3-phenylpropyl)amino-1-oxopropyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | MeSH | | Moexiprilat, (3R-(2(s*(s*)),3R*))-isomer | MeSH | | Moexiprilat, (3S-(2(r*(s*)).3R*))-isomer | MeSH | | Moexiprilat, (3S-(2(s*(r*)),3R*))-isomer | MeSH |
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| Chemical Formula | C25H30N2O7 |
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| Average Molecular Mass | 470.515 g/mol |
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| Monoisotopic Mass | 470.205 g/mol |
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| CAS Registry Number | 103775-14-0 |
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| IUPAC Name | (3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid |
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| Traditional Name | (3S)-2-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid |
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| SMILES | COC1=C(OC)C=C2CN([C@@H](CC2=C1)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC1=CC=CC=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m0/s1 |
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| InChI Key | CMPAGYDKASJORH-YSSFQJQWSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Dipeptides |
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| Alternative Parents | |
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| Substituents | - Alpha-dipeptide
- N-acyl-l-alpha-amino acid
- Alpha-amino acid amide
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Tetrahydroisoquinoline
- L-alpha-amino acid
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Amino acid
- Carboxamide group
- Ether
- Secondary aliphatic amine
- Carboxylic acid
- Organoheterocyclic compound
- Azacycle
- Secondary amine
- Organonitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Amine
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-1390300000-fa4889302f9a101e795b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00fr-0130900000-e6a3dc4782098cad0030 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-2980300000-996f48cca49f3c245ef2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-2920000000-18fed10ca067e3d6f822 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-0000900000-877377516a6bdef7e568 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05s0-0142900000-befb5b9729b168d7646e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-045i-0950100000-b2d567890c9d1e70bcea | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0061260 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 55331 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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