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
- Perindopril Perindoprilat
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.1584595 predictedDarkChem Lite v0.1.0 [M-H]- 191.6094595 predictedDarkChem Lite v0.1.0 [M-H]- 182.3892 predictedDeepCCS 1.0 (2019) [M-H]- 190.1584595 predictedDarkChem Lite v0.1.0 [M-H]- 191.6094595 predictedDarkChem Lite v0.1.0 [M-H]- 182.3892 predictedDeepCCS 1.0 (2019) [M+H]+ 190.9139595 predictedDarkChem Lite v0.1.0 [M+H]+ 190.6020595 predictedDarkChem Lite v0.1.0 [M+H]+ 184.74721 predictedDeepCCS 1.0 (2019) [M+H]+ 190.9139595 predictedDarkChem Lite v0.1.0 [M+H]+ 190.6020595 predictedDarkChem Lite v0.1.0 [M+H]+ 184.74721 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.7109595 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.2767595 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.93365 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.7109595 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.2767595 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.93365 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060574
- ChemSpider
- 65017
- ChEBI
- 132041
- ChEMBL
- CHEMBL1201368
- ZINC
- ZINC000004217270
- PDBe Ligand
- X94
- Wikipedia
- Perindopril
- Predicted Properties
Property Value Source Water Solubility 7.2 mg/mL ALOGPS logP -0.08 ALOGPS logP -0.85 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 3.08 Chemaxon pKa (Strongest Basic) 8.06 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 106.94 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 86.18 m3·mol-1 Chemaxon Polarizability 35.8 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon