2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride

• ChemBase编号: 106031
• 分子式: C27H40Cl2F3N7O5
• 平均质量: 670.5516096
• 单一同位素质量: 669.24200744
• SMILES: Cl.Cl.CC(C)CC(NC(=O)C(N)C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CCCNC(=N)N)NC(=O)C(C(C)C)N)C.Cl.Cl
• InChI: InChI=1S/C27H38F3N7O5.2ClH/c1-13(2)10-19(37-25(41)22(31)14(3)4)24(40)36-18(6-5-9-34-26(32)33)23(39)35-15-7-8-16-17(27(28,29)30)12-21(38)42-20(16)11-15;;/h7-8,11-14,18-19,22H,5-6,9-10,31H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H4,32,33,34);2*1H
• InChIKey: MAGNEQJVXUETQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride
• IUPAC传统名: 2-(2-amino-3-methylbutanamido)-N-(4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}butyl)-4-methylpentanamide dihydrochloride
• 别名: D-Val-Leu-Arg-AFC; KALLIKREIN SUBSTRATE DIHYDROCHLORIDE

登记号

• PubChem SID: 162105362
• PubChem CID: 44134789

理论计算性质

• Acid pKa: 12.055635
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -3.471941
• LogD (pH = 7.4): -1.7946361
• Log P: 1.01098
• 摩尔折射率: 160.1695 cm^3
• 极化性: 56.366512 Å^3
• 极化表面积: 201.52 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 纯度: ≥98%

详细说明

MP Biomedicals - 02196011

Purity: >98%
Sensitive fluorogenic kallikrein substrate.