benzyl (2S,3aS,7aS)-1-(2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}(2H4)propanoyl)-octahydro-1H-indole-2-carboxylate

• ChemBase ID: 176385
• Molecular Formular: C26H38N2O5
• Molecular Mass: 458.59032
• Monoisotopic Mass: 458.27807233
• SMILES: C(C[C@H](NC(C(=O)N1[C@@H]2[C@H](C[C@H]1C(=O)OCc1ccccc1)CCCC2)C)C(=O)OCC)C
• Canonical SMILES: CCC[C@@H](C(=O)OCC)NC(C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C26H38N2O5/c1-4-11-21(25(30)32-5-2)27-18(3)24(29)28-22-15-10-9-14-20(22)16-23(28)26(31)33-17-19-12-7-6-8-13-19/h6-8,12-13,18,20-23,27H,4-5,9-11,14-17H2,1-3H3/t18?,20-,21-,22-,23-/m0/s1
• InChIKey: ZNAYHAPFFQRGES-BJQXYRRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3aS,7aS)-1-(2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}(^2H₄)propanoyl)-octahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: benzyl (2S,3aS,7aS)-1-(2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}(^2H₄)propanoyl)-octahydroindole-2-carboxylate
• Synonyms: (2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)butyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Benzyl Ester-d4; (1S)-Perindopril-d4 Benzyl Ester

Database IDs

• PubChem SID: 164232295
• PubChem CID: 71751532

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9758437
• LogD (pH = 7.4): 4.256768
• Log P: 4.2618365
• Molar Refractivity: 125.0745 cm^3
• Polarizability: 49.97059 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dicloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol,
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - P287518

(S)- Epimer derivative.