WS9
概要
| 表記: | N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
| 組成式: | C24 H25 F3 N4 O5 |
| 電荷: | 0 |
| 化学式量: | 506.474 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-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(~{E},3~{S})-5-azanyl-1-(1,3-oxazol-2-yl)-5-oxidanylidene-pent-1-en-3-yl]-1-[1-[4-(trifluoromethyloxy)phenyl]cyclopropyl]carbonyl-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 | FC(F)(F)Oc1ccc(cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1ncco1)CC(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C24H25F3N4O5/c25-24(26,27)36-17-6-3-15(4-7-17)23(9-10-23)22(34)31-12-1-2-18(31)21(33)30-16(14-19(28)32)5-8-20-29-11-13-35-20/h3-8,11,13,16,18H,1-2,9-10,12,14H2,(H2,28,32)(H,30,33) |
| InChIKey | InChI | 1.06 | NPUBRLWTCZFTGN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)\C=C/c4occn4 |
| SMILES | CACTVS | 3.385 | NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OC(F)(F)F)cc3)C=Cc4occn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2(CC2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)/C=C/c4ncco4)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=Cc4ncco4)OC(F)(F)F |
