Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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HCID21083196
N-(4-{1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]4-oxoazetidin-2-yl}-benzyl)-2-(4-{[methyl-(2,3,4,5,6-pentahydroxyhexyl)-amino]-methyl}-phenyl)-acetamide
N-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methyl]-2-[4-[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]phenyl]acetamide
C41H47F2N3O8747.8 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CN(Cc1ccc(CC(=O)NCc2ccc(C3C(CCC(O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)cc1)CC(O)C(O)C(O)C(O)CO
- InChIKey
- QMQIVCJAGMPTIJ-UHFFFAOYSA-N
- 分子式
- C41H47F2N3O8
- 平均分子量
- 747.8 g/mol
- 单同位素质量
- 747.33312179
COMPUTED
结构计算性质
- XLogP
- 1.7
- 极性表面积
- 174 Ų
- 氢键供体
- 7
- 氢键受体
- 11
- 可旋转键
- 18
- 重原子
- 54
- 形式电荷
- 0
- 复杂度
- 1,140
ALIASES
名称与别名
SCHEMBL2910584QMQIVCJAGMPTIJ-UHFFFAOYSA-NN-(4-{1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl}-benzyl)-2-(4-{[methyl-(2,3,4,5,6-pentahydroxyhexyl)-amino]-methyl}-phenyl)-acetamideN-(4-{1-(4-Fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]4-oxoazetidin-2-yl}-benzyl)-2-(4-{[methyl-(2,3,4,5,6-pentahydroxyhexyl)-amino]-methyl}-phenyl)-acetamide
REACTIONS
