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

• ChemBase编号: 106335
• 分子式: C30H36F3N5O9
• 平均质量: 667.6301496
• 单一同位素质量: 667.24651242
• SMILES: COC(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: COC(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC(C)C
• InChI: InChI=1S/C30H36F3N5O9/c1-16(2)11-20(37-29(45)21-5-4-10-38(21)25(41)15-34-23(39)8-9-26(42)46-3)28(44)35-14-24(40)36-17-6-7-18-19(30(31,32)33)13-27(43)47-22(18)12-17/h6-7,12-13,16,20-21H,4-5,8-11,14-15H2,1-3H3,(H,34,39)(H,35,44)(H,36,40)(H,37,45)/t20-,21-/m0/s1
• InChIKey: MTSLIQWUISSZGD-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[(2S)-2-{[(1S)-3-methyl-1-[({[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({2-[(2S)-2-{[(1S)-3-methyl-1-[({[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)propanoate
• 别名: MeOSuc-Gly-Pro-Leu-Gly-Pro-AFC; MeOSuc-GPLGP-AFC; MeOSuc-Gly-Pro-Leu-Gly-Pro-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105401
• PubChem CID: 25108555

理论计算性质

• Acid pKa: 11.645967
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.10118055
• LogD (pH = 7.4): -0.10120218
• Log P: -0.101180255
• 摩尔折射率: 158.853 cm^3
• 极化性: 60.06062 Å^3
• 极化表面积: 189.31 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AFC100

A fluorogenic substrate for Bacterial Collagenase (Mast Cell).