(2S,3aS,7aS)-1-(2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}(2H4)propanoyl)-octahydro-1H-indole-2-carboxylic acid; 2-methylpropan-2-amine

• ChemBase ID: 176379
• Molecular Formular: C23H43N3O5
• Molecular Mass: 441.60462
• Monoisotopic Mass: 441.32027149
• SMILES: [C@H]12[C@H](CCCC1)N([C@@H](C2)C(=O)O)C(=O)C(N[C@@H](CCC)C(=O)OCC)C.NC(C)(C)C
• Canonical SMILES: CC(N)(C)C.CCC[C@@H](C(=O)OCC)NC(C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C
• InChI: InChI=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
• InChIKey: IYNMDWMQHSMDDE-RZEFDKFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3aS,7aS)-1-(2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}(^2H₄)propanoyl)-octahydro-1H-indole-2-carboxylic acid; 2-methylpropan-2-amine
• IUPAC Traditional name: (2S,3aS,7aS)-1-(2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}(^2H₄)propanoyl)-octahydroindole-2-carboxylic acid; erbumine
• Synonyms: Perindopril erbumine-d4; Perindopril-d4 t-Butylamine Salt

Database IDs

• CAS Number: 1356929-59-3
• PubChem SID: 164232289
• PubChem CID: 71751525

CALCULATED PROPERTIES

• Acid pKa: 3.7860548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4626669
• LogD (pH = 7.4): -0.8469951
• Log P: 0.63074386
• Molar Refractivity: 95.6928 cm^3
• Polarizability: 38.332016 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dicloromethane; Dimethyl Sulfoxide; Methanol; Water
• Apperance: White Solid
• Melting Point: 150-152°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P287507

An angiotensin-converting enzyme (ACE) inhibitor.