benzyl N-[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate

• ChemBase编号: 134050
• 分子式: C33H36N6O6
• 平均质量: 612.67554
• 单一同位素质量: 612.2696329
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: NC(=N)NCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)
• InChIKey: ZZGDDBWFXDMARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate
• IUPAC传统名: benzyl N-[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-phenylethyl]carbamate
• 别名: Z-Phe-Arg 7-amido-4-methylcoumarin hydrochloride

登记号

• CAS号: 65147-22-0
• MDL号: MFCD00077030
• PubChem SID: 162228327; 24893165
• PubChem CID: 5047642

理论计算性质

• Acid pKa: 12.303196
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 0.92187184
• LogD (pH = 7.4): 0.9260623
• Log P: 2.959241
• 摩尔折射率: 179.5694 cm^3
• 极化性: 64.31203 Å^3
• 极化表面积: 184.73 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

• 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

• 浓度: ≥95%

详细说明

Sigma Aldrich - C9521

Substrates
A fluorogenic substrate for plasma kallikrein.