Ibrutinib-biotin
HIT214314812
sdf文件结构编辑类似物检索
HIT ID: HIT214314812
Cas No: 1599432-18-4
分子式: C56H80N12O9S
分子量: 1097.39
常用名: Ibrutinib-biotin
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: N-(3-{2-[2-(3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}propoxy)ethoxy]ethoxy}propyl)-N'-[4-({4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-en-1-yl}(methyl)amino)butyl]pentanediamide
IUPAC: N-(3-{2-[2-(3-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}propoxy)ethoxy]ethoxy}propyl)-N'-[4-({4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-en-1-yl}(methyl)amino)butyl]pentanediamide
SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCN(C)CC=CC(=O)N3CCC[C@]([H])(C3)n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc34)[C@@]1([H])NC(=O)N2 |w:42.42|
SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCN(C)CC=CC(=O)N3CCC[C@]([H])(C3)n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc34)[C@@]1([H])NC(=O)N2 |w:42.42|
InChI key: MZBZKVGVMZPBPH-PWTZALHMSA-N
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