bis(N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide); sulfuric acid

• ChemBase编号: 103379
• 分子式: C40H78N12O12S
• 平均质量: 951.18552
• 单一同位素质量: 950.558287
• SMILES: CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C=O.CC(C)CC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C=O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N.O=CC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/2C20H38N6O4.H2O4S/c2*1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;1-5(2,3)4/h2*11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)
• InChIKey: CIPMKIHUGVGQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide); sulfuric acid
• IUPAC传统名: bis(N-(5-carbamimidamido-1-oxopentan-2-yl)-2-(2-acetamido-4-methylpentanamido)-4-methylpentanamide); sulfuric acid
• 别名: Acetyl-Leu-Leu-Arg-al; LEUPEPTIN

登记号

• CAS号: 103476-89-7
• PubChem SID: 162091301
• PubChem CID: 44134798

理论计算性质

• Acid pKa: 12.4916725
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -2.8089597
• LogD (pH = 7.4): -2.8059762
• Log P: -0.7743988
• 摩尔折射率: 124.3835 cm^3
• 极化性: 44.33278 Å^3
• 极化表面积: 166.27 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C, Desiccate, Protect from light

详细说明

MP Biomedicals - 02151553

Hemisulfate Inhibitor for trypsin, plasmin, papain, and cathepsin B.

参考文献

• Kondo, S., et al., Chem. Pharm. Bull., 17: 1869, (1969).