HIT ID: HIT219200992
Cas No: 1391107-57-5
分子式: C53H58ClF3N6O7S3
分子量: 1079.71
常用名: BM-962
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: 5-(4-chlorophenyl)-4-(3-{4-[4-(4-{[(2R)-4-(4-hydroxypiperidin-1-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonamido)phenyl]piperazin-1-yl}phenyl)-2-methyl-1-(propan-2-yl)-1H-pyrrole-3-carboxylic acid
IUPAC: 5-(4-chlorophenyl)-4-(3-{4-[4-(4-{[(2R)-4-(4-hydroxypiperidin-1-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonamido)phenyl]piperazin-1-yl}phenyl)-2-methyl-1-(propan-2-yl)-1H-pyrrole-3-carboxylic acid
SMILES: CC(C)n1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
SMILES: CC(C)n1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN3CCC(O)CC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)cc1
InChI key: PNAMBQGMTWMVBZ-VQJSHJPSSA-N
