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

• ChemBase编号: 106408
• 分子式: C30H39N9O6
• 平均质量: 621.68736
• 单一同位素质量: 621.30233001
• SMILES: Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)c2
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23-/m0/s1
• InChIKey: DLELKZFCVLJXKZ-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamoyl}butyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamoyl}butyl]carbamate
• 别名: Z-Arg-Arg-AMC; Z-RR-AMC; Z-Arg-Arg-7-Amino-4-Methylcoumarin

登记号

• CAS号: 136132-67-7
• PubChem SID: 162087685
• PubChem CID: 439707

理论计算性质

• Acid pKa: 12.453175
• 质子受体: 10
• 质子供体: 9
• LogD (pH = 5.5): -4.060114
• LogD (pH = 7.4): -4.0528
• Log P: 0.22378425
• 摩尔折射率: 188.3762 cm^3
• 极化性: 63.306725 Å^3
• 极化表面积: 246.63 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AMC051

HYGROSCOPIC. Keep in desiccator. A sensitive fluorogenic substrate for the quantitative determination of cathepsin B activity.
Excitation max.: ~360-380 nm, Emission max.: ~430-460 nm

参考文献

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