SU3
概要
| 表記: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide |
| 別名: | vaniprevir MK-7009 |
| 組成式: | C38 H55 N5 O9 S |
| 電荷: | 0 |
| 化学式量: | 757.936 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 | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-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 | O=S(=O)(NC(=O)C5(NC(=O)C2N3C(=O)C(NC(=O)OCC(C)(C)CCCCc1cccc4c1CN(C(=O)OC(C2)C3)C4)C(C)(C)C)CC5CC)C6CC6 |
| InChI | InChI | 1.03 | InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1 |
| InChIKey | InChI | 1.03 | KUQWGLQLLVFLSM-ONAXAZCASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@@H]3C[N@@]2C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc4cccc5C[N@@](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O)C6CC6 |
| SMILES | CACTVS | 3.370 | CC[CH]1C[C]1(NC(=O)[CH]2C[CH]3C[N]2C(=O)[CH](NC(=O)OCC(C)(C)CCCCc4cccc5C[N](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(C)C)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)C(NC(=O)OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(C)C)C(C)(C)C |
