(2S)-2-amino-4-(methylsulfanyl)-N-({[(1S)-1-[({[(1S)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}methyl)butanamide

• ChemBase编号: 106331
• 分子式: C37H39F3N6O7S
• 平均质量: 768.8017696
• 单一同位素质量: 768.25530328
• SMILES: CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc2oc(=O)cc(c2cc1)C(F)(F)F
• Canonical SMILES: CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)Cc1ccccc1)Cc1ccccc1)N
• InChI: InChI=1S/C37H39F3N6O7S/c1-54-15-14-27(41)34(50)42-20-31(47)45-28(16-22-8-4-2-5-9-22)35(51)43-21-32(48)46-29(17-23-10-6-3-7-11-23)36(52)44-24-12-13-25-26(37(38,39)40)19-33(49)53-30(25)18-24/h2-13,18-19,27-29H,14-17,20-21,41H2,1H3,(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)/t27-,28-,29-/m0/s1
• InChIKey: BXDLJKMUBIRDFX-AWCRTANDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-(methylsulfanyl)-N-({[(1S)-1-[({[(1S)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}methyl)butanamide
• IUPAC传统名: (2S)-2-amino-4-(methylsulfanyl)-N-({[(1S)-1-[({[(1S)-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}methyl)butanamide
• 别名: Met-Gly-Phe-Gly-Phe-AFC.TFA; MGFGF-AFC.TFA; Met-Gly-Phe-Gly-Phe-7-Amino-4-trifluoromethylcoumarin.TFA

登记号

• PubChem SID: 162105951
• PubChem CID: 25108551

理论计算性质

• Acid pKa: 11.517314
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -0.4657746
• LogD (pH = 7.4): 1.220289
• Log P: 2.0100026
• 摩尔折射率: 196.0082 cm^3
• 极化性: 74.26899 Å^3
• 极化表面积: 197.82 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false