(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamide

• ChemBase编号: 128443
• 分子式: C39H67N5O7
• 平均质量: 717.97858
• 单一同位素质量: 717.50404951
• SMILES: CO[C@H]([C@H](C(=O)N[C@@H]([C@H](c1ccccc1)O)C)C)[C@H]1N(C(=O)C[C@H]([C@H]([C@H](CC)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC)C(C)C)OC)CCC1
• Canonical SMILES: CN[C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@@H]([C@H](c1ccccc1)O)C)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C
• InChI: InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
• InChIKey: DASWEROEPLKSEI-UIJRFTGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamide
• IUPAC传统名: monomethyl auristatin E
• 别名: Monomethylauristatin E; Vedotin; Monomethyl auristatin E

登记号

• CAS号: 474645-27-7
• PubChem SID: 162222750
• PubChem CID: 11542188; 53297465
• 维基百科标题: Monomethyl_auristatin_E

理论计算性质

• Acid pKa: 12.648096
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.49926043
• LogD (pH = 7.4): 2.0050778
• Log P: 3.5133712
• 摩尔折射率: 198.301 cm^3
• 极化性: 78.74938 Å^3
• 极化表面积: 149.54 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false