5FP
概要
| 表記: | 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDROXY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMINO]-PENTANOIC ACID |
| 組成式: | C28 H45 F6 N5 O9 |
| 電荷: | 0 |
| 化学式量: | 709.675 Da |
| 分子種別: | peptide-like |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (6S,9S,12R,13S,17S,20R,21S)-13,21-dihydroxy-2,17-dimethyl-4,7,10,15,18-pentaoxo-6,9-di(propan-2-yl)-12,20-bis(trifluoromethyl)-5,8,11,16,19-pentaazatricosan-23-oic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | (3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-2-[[(3S,4R)-5,5,5-trifluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoic acid |
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(NC(C(O)CC(=O)O)C(F)(F)F)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)C(F)(F)F)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](O)CC(O)=O)C(F)(F)F)C(F)(F)F |
| SMILES | CACTVS | 3.370 | CC(C)CC(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH]([CH](O)CC(=O)N[CH](C)C(=O)N[CH]([CH](O)CC(O)=O)C(F)(F)F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H](C(=O)N[C@H]([C@H](CC(=O)O)O)C(F)(F)F)NC(=O)C[C@@H]([C@H](C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(CC(=O)NC(C)C(=O)NC(C(CC(=O)O)O)C(F)(F)F)O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C28H45F6N5O9/c1-11(2)8-17(42)36-20(12(3)4)25(47)37-21(13(5)6)26(48)39-22(27(29,30)31)15(40)9-18(43)35-14(7)24(46)38-23(28(32,33)34)16(41)10-19(44)45/h11-16,20-23,40-41H,8-10H2,1-7H3,(H,35,43)(H,36,42)(H,37,47)(H,38,46)(H,39,48)(H,44,45)/t14-,15-,16-,20-,21-,22+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | UDWBPCUKJLZZFA-AIBCRYBESA-N |
