(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate

• ChemBase ID: 813541
• Molecular Formular: C21H35N3O7
• Molecular Mass: 441.5185
• Monoisotopic Mass: 441.24750048
• SMILES: O.O.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1.O.O
• InChI: InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1
• InChIKey: CZRQXSDBMCMPNJ-ZUIPZQNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid dihydrate
• IUPAC Traditional name: lisinopril dihydrate
• Synonyms: LISINOPRIL DIHYDRATE

Database IDs

• CAS Number: 83915-83-7

CALCULATED PROPERTIES

• Acid pKa: 3.1725657
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.1054642
• LogD (pH = 7.4): -3.1834292
• Log P: -3.1026032
• Molar Refractivity: 107.3691 cm^3
• Polarizability: 42.540714 Å^3
• Polar Surface Area: 132.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%