(2S,3S)-3-methyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-[(morpholine-4-carbonyl)amino]butanamido]butanamido]-N-[(1S)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]pentanamide

• ChemBase编号: 106336
• 分子式: C34H47F3N6O8
• 平均质量: 724.7675896
• 单一同位素质量: 724.34074715
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)N1CCOCC1)C
• InChI: InChI=1S/C34H47F3N6O8/c1-8-19(6)28(41-30(46)26(17(2)3)40-31(47)27(18(4)5)42-33(49)43-11-13-50-14-12-43)32(48)38-20(7)29(45)39-21-9-10-22-23(34(35,36)37)16-25(44)51-24(22)15-21/h9-10,15-20,26-28H,8,11-14H2,1-7H3,(H,38,48)(H,39,45)(H,40,47)(H,41,46)(H,42,49)/t19-,20-,26-,27-,28-/m0/s1
• InChIKey: VCYGRKQPFCYAFK-KHJCJPNESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-[(morpholine-4-carbonyl)amino]butanamido]butanamido]-N-[(1S)-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]pentanamide
• IUPAC传统名: (2S,3S)-3-methyl-2-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanamido]butanamido]-N-[(1S)-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl]pentanamide
• 别名: Mu-Val-Val-Ile-Ala-AFC; Mu-VVIA-AFC; Mu-Val-Val-Ile-Ala-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105953
• PubChem CID: 25108556

理论计算性质

• Acid pKa: 11.579083
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 2.5411758
• LogD (pH = 7.4): 2.5411506
• Log P: 2.541176
• 摩尔折射率: 179.9481 cm^3
• 极化性: 68.33272 Å^3
• 极化表面积: 184.27 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false