Metabolite Perindoprilat

Name
Perindoprilat
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 340.4146
Monoisotopic: 340.199822016
Chemical Formula
C17H28N2O5
InChI Key
ODAIHABQVKJNIY-PEDHHIEDSA-N
InChI
InChI=1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
IUPAC Name
(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid
SMILES
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0005-9231000000-e71ea119bf0251563b61
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-2139000000-08883d8c4c8d4eda21b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-4f03e3b76af84cb0b83e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9442000000-138b381ded6f16570154
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1921000000-4f129ac27cf263deb87e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-7900000000-e44d8265d33f037d97fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-329e6630f9550196999d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-2139000000-08883d8c4c8d4eda21b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-4f03e3b76af84cb0b83e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9442000000-138b381ded6f16570154
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1921000000-4f129ac27cf263deb87e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-7900000000-e44d8265d33f037d97fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-329e6630f9550196999d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.1584595
predicted
DarkChem Lite v0.1.0
[M-H]-191.6094595
predicted
DarkChem Lite v0.1.0
[M-H]-182.3892
predicted
DeepCCS 1.0 (2019)
[M-H]-190.1584595
predicted
DarkChem Lite v0.1.0
[M-H]-191.6094595
predicted
DarkChem Lite v0.1.0
[M-H]-182.3892
predicted
DeepCCS 1.0 (2019)
[M+H]+190.9139595
predicted
DarkChem Lite v0.1.0
[M+H]+190.6020595
predicted
DarkChem Lite v0.1.0
[M+H]+184.74721
predicted
DeepCCS 1.0 (2019)
[M+H]+190.9139595
predicted
DarkChem Lite v0.1.0
[M+H]+190.6020595
predicted
DarkChem Lite v0.1.0
[M+H]+184.74721
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.7109595
predicted
DarkChem Lite v0.1.0
[M+Na]+190.2767595
predicted
DarkChem Lite v0.1.0
[M+Na]+190.93365
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.7109595
predicted
DarkChem Lite v0.1.0
[M+Na]+190.2767595
predicted
DarkChem Lite v0.1.0
[M+Na]+190.93365
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060574
ChemSpider
65017
ChEBI
132041
ChEMBL
CHEMBL1201368
ZINC
ZINC000004217270
PDBe Ligand
X94
Wikipedia
Perindopril
Predicted Properties
PropertyValueSource
Water Solubility7.2 mg/mLALOGPS
logP-0.08ALOGPS
logP-0.85Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.08Chemaxon
pKa (Strongest Basic)8.06Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area106.94 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity86.18 m3·mol-1Chemaxon
Polarizability35.8 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon