BIIE-0246
HIT212669476
sdf文件结构编辑类似物检索
HIT ID: HIT212669476
Cas No: 246146-55-4
分子式: C49H57N11O6
分子量: 896.066
常用名: BIIE-0246
氢键受体数 (HBA): 10
氢键供体数 (HBD): 6
LogP: 3.34902
IUPAC: (2S)-5-carbamimidamido-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-(2-{1-[2-oxo-2-(4-{10-oxo-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}piperazin-1-yl)ethyl]cyclopentyl}acetamido)pentanamide
IUPAC: (2S)-5-carbamimidamido-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-(2-{1-[2-oxo-2-(4-{10-oxo-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}piperazin-1-yl)ethyl]cyclopentyl}acetamido)pentanamide
SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C2c3ccccc3NC(=O)c3ccccc23)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C2c3ccccc3NC(=O)c3ccccc23)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChI key: RSJAXPUYVJKAAA-JPGJPTAESA-N
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