sodium (2S,4S)-4-cyclohexyl-1-(2-{[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate

• ChemBase ID: 70605
• Molecular Formular: C30H45NNaO7P
• Molecular Mass: 585.644331
• Monoisotopic Mass: 585.2831337
• SMILES: [Na+].N1([C@@H](C[C@H](C1)C1CCCCC1)C(=O)[O-])C(=O)CP(=O)(CCCCc1ccccc1)OC(C(C)C)OC(=O)CC
• Canonical SMILES: CCC(=O)OC(C(C)C)OP(=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)[O-])C1CCCCC1)CCCCc1ccccc1.[Na+]
• InChI: InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1
• InChIKey: TVTJZMHAIQQZTL-HREVRLCXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,4S)-4-cyclohexyl-1-(2-{[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: sodium fosinopril(1-)
• Synonyms: Sodium (2S,4S)-4-cyclohexyl-1-(2-((2-methyl-1-(propionyloxy)propoxy)-(4-phenylbutyl)phosphoryl)acetyl)pyrrolidine-2-carboxylate

Database IDs

• CAS Number: 88889-14-9
• PubChem SID: 162036320
• PubChem CID: 23681451

CALCULATED PROPERTIES

• Acid pKa: 3.870143
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8497143
• LogD (pH = 7.4): 2.1873627
• Log P: 5.4858
• Molar Refractivity: 159.9567 cm^3
• Polarizability: 59.37905 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%