(2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)(2H9)pentanamido]butanoic acid

• ChemBase ID: 179293
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: C(N(C(=O)CCCC)[C@H](C(C)C)C(=O)O)c1ccc(cc1)c1ccccc1c1[nH]nnn1
• Canonical SMILES: CCCCC(=O)N([C@@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m1/s1
• InChIKey: ACWBQPMHZXGDFX-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)(^2H₉)pentanamido]butanoic acid
• IUPAC Traditional name: (2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)(^2H₉)pentanamido]butanoic acid
• Synonyms: N-(1-Oxopentyl)-N-[[2’-(1H-tetrazol-5-yl)[1,1’-biphenyl]-4-yl]methyl]-L-valine-d9; CGP 48933-d9; Diovan-d9; Nisis-d9; Tareg-d9; Valsartan-d9; Valsartan-d9 (Major)

Database IDs

• PubChem SID: 164235203
• PubChem CID: 71752853

CALCULATED PROPERTIES

• Acid pKa: 3.9951365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3063505
• LogD (pH = 7.4): 0.08263491
• Log P: 4.5932384
• Molar Refractivity: 134.7733 cm^3
• Polarizability: 48.58226 Å^3
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V095753

An isotopically labelled version of Valsartan (V095750), a nonpeptide angiotensin II AT1-receptor antagonist. Antihypertensive.

REFERENCES

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