methyl 3-({2-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate

• ChemBase编号: 106390
• 分子式: C27H34N4O8S
• 平均质量: 574.64586
• 单一同位素质量: 574.20973507
• SMILES: COC(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)OC
• InChI: InChI=1S/C27H34N4O8S/c1-16-13-25(35)39-21-14-17(6-7-18(16)21)29-26(36)19(10-12-40-3)30-27(37)20-5-4-11-31(20)23(33)15-28-22(32)8-9-24(34)38-2/h6-7,13-14,19-20H,4-5,8-12,15H2,1-3H3,(H,28,32)(H,29,36)(H,30,37)/t19-,20-/m0/s1
• InChIKey: CNLVTLCZXIIUJN-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({2-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]-3-(methylsulfanyl)propyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate
• 别名: MeOSuc-Gly-Pro-Met-AMC; MeOSuc-GPM-AMC; MeOSuc-Gly-Pro-Met-7-Amino-4-Methylcoumarin

登记号

• PubChem SID: 162105960
• PubChem CID: 25108595

理论计算性质

• Acid pKa: 11.999202
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.036993973
• LogD (pH = 7.4): 0.03698436
• Log P: 0.03699411
• 摩尔折射率: 148.5321 cm^3
• 极化性: 56.910492 Å^3
• 极化表面积: 160.21 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false