3OY
概要
| 表記: | N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide |
| 組成式: | C29 H34 Br N5 O7 S |
| 電荷: | 0 |
| 化学式量: | 676.579 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 | N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]-1-[(2R)-2-(propanoylamino)propanoyl]pyrrolidine-2-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=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2\C=C)CC(Oc3nccc4c3cc(Br)cc4)C5)C(NC(=O)CC)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(=O)N[C@H](C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N[S](=O)(=O)C3CC3)Oc4nccc5ccc(Br)cc45 |
| SMILES | CACTVS | 3.370 | CCC(=O)N[CH](C)C(=O)N1C[CH](C[CH]1C(=O)N[C]2(C[CH]2C=C)C(=O)N[S](=O)(=O)C3CC3)Oc4nccc5ccc(Br)cc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCC(=O)N[C@H](C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5ccn4)Br |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(=O)NC(C)C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5ccn4)Br |
| InChI | InChI | 1.03 | InChI=1S/C29H34BrN5O7S/c1-4-18-14-29(18,28(39)34-43(40,41)21-8-9-21)33-25(37)23-13-20(15-35(23)27(38)16(3)32-24(36)5-2)42-26-22-12-19(30)7-6-17(22)10-11-31-26/h4,6-7,10-12,16,18,20-21,23H,1,5,8-9,13-15H2,2-3H3,(H,32,36)(H,33,37)(H,34,39)/t16-,18-,20-,23+,29-/m1/s1 |
| InChIKey | InChI | 1.03 | UASANAAIVKZTRJ-FLRFPRABSA-N |
