MAHP (CHEM045066)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:48:27 UTC
Update Date2026-03-26 20:44:40 UTC
Accession NumberCHEM045066
Identification
Common NameMAHP
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylateGenerator
(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylateGenerator
(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acidGenerator
Chemical FormulaC19H30N6O5S
Average Molecular Mass454.550 g/mol
Monoisotopic Mass454.200 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
Traditional Name(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxypropylidene]amino}-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES[H][C@](N)(CCSC)C(O)=N[C@@]([H])(C)C(O)=N[C@@]([H])(CC1=CN=CN1)C(=O)N1CCC[C@@]1([H])C(O)=O
InChI IdentifierInChI=1S/C19H30N6O5S/c1-11(23-17(27)13(20)5-7-31-2)16(26)24-14(8-12-9-21-10-22-12)18(28)25-6-3-4-15(25)19(29)30/h9-11,13-15H,3-8,20H2,1-2H3,(H,21,22)(H,23,27)(H,24,26)(H,29,30)/t11-,13-,14-,15-/m0/s1
InChI KeyCSMLDYVDBBFUJF-MXAVVETBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Histidine or derivatives
  • Proline or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • N-acylpyrrolidine
  • Imidazolyl carboxylic acid derivative
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Imidazole
  • Azole
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP-1.6ALOGPS
logP-4ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.07ChemAxon
pKa (Strongest Basic)9.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area177.49 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity115.77 m³·mol⁻¹ChemAxon
Polarizability46.75 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zg0-1944800000-c250c1fe4703a4975393Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3931000000-a846a3abc05dfb30343aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6910000000-5b686d6428073f9e691dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k92-5112900000-4edd9c7cc941e8dd84f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9121200000-020fadd03d10a77cbf97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9310000000-90d44adcd37a544caf52Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available