872
概要
| 表記: | (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE |
| 組成式: | C17 H19 F6 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 411.342 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one |
| OpenEye OEToolkits | 1.5.0 | 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one |
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 | 10.04 | O=C(N1C(C(=O)NCCC1)CC(F)(F)F)CC(N)Cc2cc(F)c(F)cc2F |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc2cc(F)c(F)cc2F |
| SMILES | CACTVS | 3.341 | N[CH](CC(=O)N1CCCNC(=O)[CH]1CC(F)(F)F)Cc2cc(F)c(F)cc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N |
| InChI | InChI | 1.03 | InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14?/m1/s1 |
| InChIKey | InChI | 1.03 | RMDAPSXWBVPVOG-IAPIXIRKSA-N |
