S72
概要
| 表記: | 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide |
| 組成式: | C29 H35 F N6 O3 |
| 電荷: | 0 |
| 化学式量: | 534.625 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[4-[2-[(4-fluorophenyl)methyl-[2-(methylamino)-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]cyclohexyl]-5-methyl-1-(phenylmethyl)-1,2,3-triazole-4-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(F)cc4)CC(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C29H35FN6O3/c1-20-28(33-34-36(20)18-22-6-4-3-5-7-22)29(39)32-25-14-10-21(11-15-25)16-27(38)35(19-26(37)31-2)17-23-8-12-24(30)13-9-23/h3-9,12-13,21,25H,10-11,14-19H2,1-2H3,(H,31,37)(H,32,39)/t21-,25+ |
| InChIKey | InChI | 1.03 | VLFIXXJBXZWQID-IVHGUIJPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C |
| SMILES | CACTVS | 3.385 | CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[CH]2CC[CH](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(cc4)F)CC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(cc4)F)CC(=O)NC |
