(2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)(5,5,5-2H3)pentanamido]butanoic acid

• ChemBase编号: 179292
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)(5,5,5-^2H₃)pentanamido]butanoic acid
• IUPAC传统名: (2R)-3-methyl-2-[N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)(5,5,5-^2H₃)pentanamido]butanoic acid
• 别名: N-(1-Oxopentyl)-N-[[2’-(1H-tetrazol-5-yl)[1,1’-biphenyl]-4-yl]methyl]-L-valine-d3; CGP 48933-d3; Diovan-d3; Nisis-d3; Tareg-d3; Valsartan-d3; Valsartan-d3

登记号

• PubChem SID: 164235202
• PubChem CID: 71752852

理论计算性质

• Acid pKa: 3.9951365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3063505
• LogD (pH = 7.4): 0.08263491
• Log P: 4.5932384
• 摩尔折射率: 134.7733 cm^3
• 极化性: 48.58226 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 84-89°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - V095752

Valsartan-d3, an isotopically labelled version of Valsartan (V095750), a nonpeptide angiotensin II AT1-receptor antagonist. Antihypertensive.

参考文献

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