Perindopril erbumine (CHEM017886)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:42:57 UTC
Update Date2016-11-09 01:15:41 UTC
Accession NumberCHEM017886
Identification
Common NamePerindopril erbumine
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,3AS,7as)-1-((S)-N-((S)-1-carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)ChEBI
(2S,3AS,7as)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)ChEBI
AceonChEBI
(2S,3AS,7as)-1-((S)-N-((S)-1-carboxybutyl)alanyl)hexahydro-2-indolinecarboxylate, 1-ethyl ester, compound with tert-butylamine (1:1)Generator
(2S,3AS,7as)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylate--1,1-dimethylethanamine (1/1)Generator
(2S,3As,7as)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2-methylpropan-2-amineGenerator
PerstariumMeSH
Erbumine, perindoprilMeSH
PerindoprilMeSH
Perindopril erbumineMeSH
PirindoprilMeSH
Chemical FormulaC23H43N3O5
Average Molecular Mass441.613 g/mol
Monoisotopic Mass441.320 g/mol
CAS Registry Number107133-36-8
IUPAC Name(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid; 2-methylpropan-2-amine
Traditional Nameerbumine; perindopril
SMILESCC(C)(C)N.[H][C@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O
InChI IdentifierInChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
InChI KeyIYNMDWMQHSMDDE-MHXJNQAMSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Indole or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxamide group
  • Azacycle
  • Carboxylic acid
  • Secondary aliphatic amine
  • Organoheterocyclic compound
  • Secondary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Primary amine
  • Primary aliphatic amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkNot Available
External Descriptors
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 Solubility1.22 g/LALOGPS
logP0.56ALOGPS
logP0.63ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)5.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.94 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity95.69 m³·mol⁻¹ChemAxon
Polarizability40.03 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, Positivesplash10-0006-0000900000-45fdcb62be75290863e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000900000-45fdcb62be75290863e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000900000-45fdcb62be75290863e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-627c6f3f6dc40b6d3035Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-627c6f3f6dc40b6d3035Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000900000-627c6f3f6dc40b6d3035Spectrum
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 IDDBSALT001145
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 LinkPerindopril
Chemspider IDNot Available
ChEBI ID8025
PubChem Compound ID441313
Kegg Compound IDC07707
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available