(2S)-5-carbamimidamido-N-(4-methyl-2-oxo-2H-chromen-7-yl)-2-[(2S)-pyrrolidin-2-ylformamido]pentanamide

• ChemBase编号: 106396
• 分子式: C21H28N6O4
• 平均质量: 428.48482
• 单一同位素质量: 428.21720341
• SMILES: Cc1cc(=O)oc2c1ccc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1NCCC1)c2
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C21H28N6O4/c1-12-10-18(28)31-17-11-13(6-7-14(12)17)26-20(30)16(5-3-9-25-21(22)23)27-19(29)15-4-2-8-24-15/h6-7,10-11,15-16,24H,2-5,8-9H2,1H3,(H,26,30)(H,27,29)(H4,22,23,25)/t15-,16-/m0/s1
• InChIKey: YZJVBUAIFJVLAS-HOTGVXAUSA-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-[(2S)-pyrrolidin-2-ylformamido]pentanamide
• IUPAC传统名: (2S)-5-carbamimidamido-N-(4-methyl-2-oxochromen-7-yl)-2-[(2S)-pyrrolidin-2-ylformamido]pentanamide
• 别名: Pro-Arg-AMC; PR-AMC; Pro-Arg-7-Amino-4-Methylcoumarin

登记号

• PubChem SID: 162105435
• PubChem CID: 25108596

理论计算性质

• Acid pKa: 12.334111
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -5.5843477
• LogD (pH = 7.4): -4.4643116
• Log P: -0.36937645
• 摩尔折射率: 126.8374 cm^3
• 极化性: 44.04882 Å^3
• 极化表面积: 158.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AMC032

A fluorogenic substrate for Cathepsin C (DPP-I).