MC-MMAF | 863971-19-1

中文名称:MC-MMAF
英文名称:Mafodotin
CAS No.:863971-19-1
分子式:C49H76N6O11 分子量:925.1614
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名称和标识符
  • InChIKey:ORFNVPGICPYLJV-YTVPMEHESA-N
  • Inchi:1S/C49H76N6O11/c1-12-32(6)44(37(65-10)29-41(59)54-27-19-22-36(54)45(66-11)33(7)46(60)50-35(49(63)64)28-34-20-15-13-16-21-34)53(9)48(62)42(30(2)3)51-47(61)43(31(4)5)52(8)38(56)23-17-14-18-26-55-39(57)24-25-40(55)58/h13,15-16,20-21,24-25,30-33,35-37,42-45H,12,14,17-19,22-23,26-29H2,1-11H3,(H,50,60)(H,51,61)(H,63,64)/t32-,33+,35-,36-,37+,42-,43-,44-,45+/m0/s1
  • SMILES:O(C([H])([H])[H])[C@]([H])([C@]([H])(C(N([H])[C@]([H])(C(=O)O[H])C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O)C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])N1C(C([H])([H])[C@]([H])([C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])N(C([H])([H])[H])C([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])N(C([H])([H])[H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(C([H])=C([H])C1=O)=O)=O)=O)=O)OC([H])([H])[H])=O
英文别名
  • Mafodotin
  • MC-MMAF
  • SGD 1269
  • Maleimidocaproyl monomethylauristatin F
  • AK548020
  • 2-[[3-[(2S)-1-[(4S)-4-[[2-[[2-[6-(2,5-Dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]
  • McMMAF
  • Mafodotin [USAN]
  • O19V2N6W9T
  • Mafodotin (USAN)
  • ((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((S)-2-((S)-2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylhexanamido)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanoyl)-L-phenylalanine
  • MCMMA-F
计算特性
  • 精确分子量:924.55720726 g/mol
  • 氢键供体数量:3
  • 氢键受体数量:11
  • 可旋转化学键数量:27
  • 同位素质量:924.55720726 g/mol
  • 重原子数量:66
  • 复杂度:1680
  • 同位素原子数量:0
  • 确定原子立构中心数量:9
  • 不确定原子立构中心数量:0
  • 确定化学键立构中心数量:0
  • 不确定化学键立构中心数量:0
  • 共价键单元数量:1
  • 疏水参数计算参考值(XlogP):4.6
  • 拓扑分子极性表面积:212
  • 分子量:925.2