Targaprimir-96 TFA (1655508-14-7 free base)
HIT212670593
sdf文件结构编辑类似物检索
HIT ID: HIT212670593
Cas No:
分子式: C79H103F3N18O9
分子量: 1505.805
常用名: Targaprimir-96 TFA (1655508-14-7 free base)
常用名: Targaprimir-96 TFA (1655508-14-7 free base)
氢键受体数 (HBA): 16
氢键供体数 (HBD): 5
LogP: 8.036983
IUPAC: N-[({[(carbamoylmethyl)({1-[3-(4-{2,6-di-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]phenoxy}butanamido)propyl]-1H-1,2,3-triazol-4-yl}methyl)carbamoyl]methyl}(propyl)carbamoyl)methyl]-4-(3-{6-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenoxy)-N-propylbutanamide; trifluoroacetic acid
IUPAC: N-[({[(carbamoylmethyl)({1-[3-(4-{2,6-di-tert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]phenoxy}butanamido)propyl]-1H-1,2,3-triazol-4-yl}methyl)carbamoyl]methyl}(propyl)carbamoyl)methyl]-4-(3-{6-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}phenoxy)-N-propylbutanamide; trifluoroacetic acid
SMILES: OC(=O)C(F)(F)F.CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(cc(cc2C(C)(C)C)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)C(C)(C)C)nn1)C(=O)CCCOc1cccc(c1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
SMILES: OC(=O)C(F)(F)F.CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(cc(cc2C(C)(C)C)-c2nc3ccc(cc3[nH]2)N2CCN(C)CC2)C(C)(C)C)nn1)C(=O)CCCOc1cccc(c1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1
InChI key: NRCLKQFUKSEPBF-UHFFFAOYSA-N
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