Imidapril hydrochloride (CHEM019348)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:02:29 UTC
Update Date2016-11-09 01:15:58 UTC
Accession NumberCHEM019348
Identification
Common NameImidapril hydrochloride
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TanatrilKegg
(4S)-3-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate hydrochlorideGenerator
(4S)-3-[(2S)-2-[[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate;hydrochlorideGenerator
Imidapril hydrochlorideMeSH
1-Methyl-3-(2-(N-(1-ethoxycarbonyl-3-phenylpropyl)amino)propionyl)-2-oxoimidazolidine-4-carboxylic acidMeSH
ImidaprilMeSH
Imidapril HCLMeSH
Chemical FormulaC20H28ClN3O6
Average Molecular Mass441.910 g/mol
Monoisotopic Mass441.167 g/mol
CAS Registry Number89396-94-1
IUPAC Name(4S)-3-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid hydrochloride
Traditional Nameimidapril hydrochloride
SMILESCl.[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(=O)OCC)C(=O)N1C(=O)N(C)C[C@@]1([H])C(O)=O
InChI IdentifierInChI=1S/C20H27N3O6.ClH/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28;/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);1H/t13-,15-,16-;/m0./s1
InChI KeyLSLQGMMMRMDXHN-GEUPQXMHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCyclic peptides
Alternative Parents
Substituents
  • Cyclic alpha peptide
  • Macrolactam
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Isoindole or derivatives
  • Isoindole
  • Isoindoline
  • Aryl fluoride
  • Benzenoid
  • Cyclopropanecarboxylic acid or derivatives
  • Aryl halide
  • Tertiary carboxylic acid amide
  • Sulfonyl
  • Pyrrolidine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Carbamic acid ester
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Organic 1,3-dipolar compound
  • Carbene-type 1,3-dipolar compound
  • Organic metal halide
  • Azacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic zwitterion
  • Organic salt
  • Organic oxygen compound
  • Organohalogen compound
  • Organic sodium salt
  • Organofluoride
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.45 g/LALOGPS
logP0.74ALOGPS
logP-0.23ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)5.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area116.25 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity103.2 m³·mol⁻¹ChemAxon
Polarizability42.36 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000900000-7a59dd7502b4d2c9438aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000900000-7a59dd7502b4d2c9438aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000900000-7a59dd7502b4d2c9438aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-7054a13d0da683f36d19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-7054a13d0da683f36d19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000900000-7054a13d0da683f36d19Spectrum
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 IDDBSALT002072
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 ID5485193
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available