BI-1230
HIT212669460
sdf文件结构编辑类似物检索
HIT ID: HIT212669460
Cas No: 849022-32-8
分子式: C42H52N6O9S
分子量: 816.97
常用名: BI-1230
氢键受体数 (HBA): 10
氢键供体数 (HBD): 4
LogP: 6.1601734
IUPAC: (1S,4R,6S,7Z,14S,18R)-14-{[(cyclopentyloxy)carbonyl]amino}-18-({7-methoxy-8-methyl-2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]quinolin-4-yl}oxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid
IUPAC: (1S,4R,6S,7Z,14S,18R)-14-{[(cyclopentyloxy)carbonyl]amino}-18-({7-methoxy-8-methyl-2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]quinolin-4-yl}oxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-carboxylic acid
SMILES: [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)OC1CCCC1)Oc1cc(nc2c(C)c(OC)ccc12)-c1csc(NC(=O)C(C)C)n1)C(O)=O |c:23|
SMILES: [H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)OC1CCCC1)Oc1cc(nc2c(C)c(OC)ccc12)-c1csc(NC(=O)C(C)C)n1)C(O)=O |c:23|
InChI key: YQCVJBZPFAJZFJ-XPQGHQSRSA-N
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