FSP
概要
| 表記: | [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE |
| 組成式: | C23 H29 F N4 O4 |
| 電荷: | 0 |
| 化学式量: | 444.499 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 | [1-(4-fluorobenzyl)cyclobutyl]methyl {(1S)-1-[oxo(1H-pyrazol-5-ylamino)acetyl]pentyl}carbamate |
| OpenEye OEToolkits | 1.5.0 | [1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-(2H-pyrazol-3-ylamino)heptan-3-yl]carbamate |
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(C(=O)C(NC(=O)OCC2(Cc1ccc(F)cc1)CCC2)CCCC)Nc3ccnn3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3 |
| SMILES | CACTVS | 3.341 | CCCC[CH](NC(=O)OCC1(CCC1)Cc2ccc(F)cc2)C(=O)C(=O)Nc3[nH]ncc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC2(CCC2)Cc3ccc(cc3)F |
| InChI | InChI | 1.03 | InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | QTPYRNAKLBXKNP-SFHVURJKSA-N |
