uspto-grants-2016_03 · 10.6084/m9.figshare.5104873.v1 · US09278922B2
查看![methyl {(1S)-2-{(2S)-2-[(4-{[(4-fluorophenyl){4-[({(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl}carbonyl)amino]benzyl}amino]methyl}phenyl)carbamoyl]pyrrolidin-1-yl}-2-oxo-1-[(3R)-tetrahydrofuran-3-yl]ethyl}carbamate 分子结构式](/api/mol/59540079/svg/360x280.svg)
HCID59540079
methyl {(1S)-2-{(2S)-2-[(4-{[(4-fluorophenyl){4-[({(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl}carbonyl)amino]benzyl}amino]methyl}phenyl)carbamoyl]pyrrolidin-1-yl}-2-oxo-1-[(3R)-tetrahydrofuran-3-yl]ethyl}carbamate
methyl N-[(1S)-2-[(2S)-2-[[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate
C51H60FN7O7902.1 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCCCC3)cc2)c2ccc(F)cc2)cc1)[C@H]1CCOC1
- InChIKey
- BBFRJZOKJNSJJB-HZAUOSDISA-N
- 分子式
- C51H60FN7O7
- 平均分子量
- 902.1 g/mol
- 单同位素质量
- 901.45382544
COMPUTED
结构计算性质
- XLogP
- 6.2
- 极性表面积
- 153 Ų
- 氢键供体
- 3
- 氢键受体
- 10
- 可旋转键
- 16
- 重原子
- 66
- 形式电荷
- 0
- 复杂度
- 1,610
ALIASES
名称与别名
SCHEMBL13125372BBFRJZOKJNSJJB-HZAUOSDISA-Nmethyl {(1S)-2-{(2S)-2-[(4-{[(4-fluorophenyl){4-[({(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl}carbonyl)amino]benzyl}amino]methyl}phenyl)carbamoyl]pyrrolidin-1-yl}-2-oxo-1-[(3R)-tetrahydrofuran-3-yl]ethyl}carbamate
REACTIONS
参与反应