(2S)-3-methyl-2-{N-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]pentanamido}butanoic acid sodium

• ChemBase ID: 179349
• Molecular Formular: C43H43N5NaO3
• Molecular Mass: 700.82299
• Monoisotopic Mass: 700.32635954
• SMILES: C(N(C(=O)CCCC)[C@@H](C(C)C)C(=O)O)c1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1.[Na]
• Canonical SMILES: CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.[Na]
• InChI: InChI=1S/C43H43N5O3.Na/c1-4-5-25-39(49)47(40(31(2)3)42(50)51)30-32-26-28-33(29-27-32)37-23-15-16-24-38(37)41-44-45-46-48(41)43(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36;/h6-24,26-29,31,40H,4-5,25,30H2,1-3H3,(H,50,51);/t40-;/m0./s1
• InChIKey: FLULYBILIVVWHD-LMDYQTDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{N-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]pentanamido}butanoic acid sodium
• IUPAC Traditional name: (2S)-3-methyl-2-{N-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]pentanamido}butanoic acid sodium
• Synonyms: N-(1-Oxopentyl)-N-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-L-valine Sodium Salt; Trityl Valsartan Sodium Salt

Database IDs

• CAS Number: 943019-63-4
• PubChem SID: 164235259
• PubChem CID: 45040662

CALCULATED PROPERTIES

• Acid pKa: 4.3702374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 8.71474
• LogD (pH = 7.4): 6.9630885
• Log P: 9.87387
• Molar Refractivity: 225.0395 cm^3
• Polarizability: 79.18065 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 137-140°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T891500

Valsartan intermediate.

REFERENCES

• Criscione, L., et al.: Brit. J. Pharmacol., 110, 761 (1993)
• Muller, P., et al.: Eur. J. Clin. Pharmacol., 47, 231 (1994)