YBE
概要
| 表記: | tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate |
| 組成式: | C28 H37 N5 O4 |
| 電荷: | 0 |
| 化学式量: | 507.624 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 | tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2~{S})-6-oxidanylidenepiperidin-2-yl]benzimidazol-1-yl]cyclohexyl]carbamate |
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 | Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C28H37N5O4/c1-16-25(17(2)37-32-16)18-9-14-23-22(15-18)31-26(21-7-6-8-24(34)30-21)33(23)20-12-10-19(11-13-20)29-27(35)36-28(3,4)5/h9,14-15,19-21H,6-8,10-13H2,1-5H3,(H,29,35)(H,30,34)/t19-,20+,21-/m0/s1 |
| InChIKey | InChI | 1.06 | RZFKUAQHDVKWMN-HBMCJLEFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1onc(C)c1c2ccc3n([C@H]4CC[C@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@@H]5CCCC(=O)N5 |
| SMILES | CACTVS | 3.385 | Cc1onc(C)c1c2ccc3n([CH]4CC[CH](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(=O)N5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CCCC(=O)N5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)C5CCCC(=O)N5 |
