(2S)-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-(phenylformamido)pentanamide hydrochloride

• ChemBase编号: 134388
• 分子式: C23H26ClN5O4
• 平均质量: 471.93664
• 单一同位素质量: 471.16733202
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C23H25N5O4.ClH/c1-14-12-20(29)32-19-13-16(9-10-17(14)19)27-22(31)18(8-5-11-26-23(24)25)28-21(30)15-6-3-2-4-7-15;/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3,(H,27,31)(H,28,30)(H4,24,25,26);1H/t18-;/m0./s1
• InChIKey: XKAVYOJOHZLTDF-FERBBOLQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-(phenylformamido)pentanamide hydrochloride
• IUPAC传统名: (2S)-5-carbamimidamido-N-(4-methyl-2-oxochromen-7-yl)-2-(phenylformamido)pentanamide hydrochloride
• 别名: Nα-Benzoyl-L-arginine-7-amido-4-methylcoumarin hydrochloride

登记号

• CAS号: 83701-04-6
• MDL号: MFCD00039020
• PubChem SID: 24891979; 162228664
• PubChem CID: 16219046

理论计算性质

• Acid pKa: 13.04999
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.68753684
• LogD (pH = 7.4): -0.68423223
• Log P: 1.430734
• 摩尔折射率: 132.0873 cm^3
• 极化性: 45.2372 Å^3
• 极化表面积: 146.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 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

详细说明

Sigma Aldrich - B7260

Substrates
A sensitive fluorogenic substrate for papain and trypsin.