Nepadutant
HIT218850559
sdf文件结构编辑类似物检索
HIT ID: HIT218850559
Cas No: 183747-35-5
分子式: C45H58N10O13
分子量: 947.016
常用名: Nepadutant
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosan-13-yl]-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
IUPAC: 2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-[(1H-indol-3-yl)methyl]-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docosan-13-yl]-N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILES: [H][C@]12CNC(=O)C[C@]([H])(NC(=O)[C@H](CC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
SMILES: [H][C@]12CNC(=O)C[C@]([H])(NC(=O)[C@H](CC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChI key: NGCNKEZHGRXHNL-WVWQGFTISA-N
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