2-[(1-{2-[2-(4-methoxy-4-oxobutanamido)propanamido]propanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanoic acid

• ChemBase编号: 104317
• 分子式: C21H34N4O8
• 平均质量: 470.51666
• 单一同位素质量: 470.23766407
• SMILES: COC(=O)CCC(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)O
• Canonical SMILES: COC(=O)CCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)C)C
• InChI: InChI=1S/C21H34N4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)(H,31,32)
• InChIKey: XSYKVGBBBLUSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{2-[2-(4-methoxy-4-oxobutanamido)propanamido]propanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanoic acid
• IUPAC传统名: 2-[(1-{2-[2-(4-methoxy-4-oxobutanamido)propanamido]propanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanoic acid
• 别名: N-METHOXYSUCCINYL-ALA-ALA-PRO-VAL CHLOROMETHYL KETONE; N-Methoxysuccinyl-Ala-Ala-Pro-Val

登记号

• CAS号: 65144-34-5; 107441-48-5
• MDL号: MFCD00133608
• PubChem SID: 162091639; 24896776
• PubChem CID: 4252643

理论计算性质

• Acid pKa: 3.981947
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.7653267
• LogD (pH = 7.4): -4.407844
• Log P: -1.238504
• 摩尔折射率: 114.1804 cm^3
• 极化性: 45.042744 Å^3
• 极化表面积: 171.21 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C21H34N4O8

详细说明

MP Biomedicals - 02155443

Inhibitor of human granulocyte elastase.

参考文献

• Martynov, V.F., et al., J. Gen. Chem. (USSR), 54: 384 (1984).