QF4
概要
| 表記: | benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate |
| 組成式: | C23 H26 F N5 O4 S |
| 電荷: | 0 |
| 化学式量: | 487.547 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 | benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(1~{S})-2-[3-[[(4-aminocarbonylpiperidin-1-yl)-fluoranyl-oxidanylidene-$l^{6}-sulfanylidene]amino]phenyl]-1-cyano-ethyl]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 | 12.01 | N3(S(F)(=Nc2cccc(CC(C#N)NC(=O)OCc1ccccc1)c2)=O)CCC(CC3)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C23H26FN5O4S/c24-34(32,29-11-9-19(10-12-29)22(26)30)28-20-8-4-7-18(13-20)14-21(15-25)27-23(31)33-16-17-5-2-1-3-6-17/h1-8,13,19,21H,9-12,14,16H2,(H2,26,30)(H,27,31)/t21-,34-/m0/s1 |
| InChIKey | InChI | 1.03 | HBDGRYHWGNZLEM-TXRXYBTHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C1CCN(CC1)[S@@](F)(=O)=Nc2cccc(C[C@H](NC(=O)OCc3ccccc3)C#N)c2 |
| SMILES | CACTVS | 3.385 | NC(=O)C1CCN(CC1)[S](F)(=O)=Nc2cccc(C[CH](NC(=O)OCc3ccccc3)C#N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)N[C@@H](Cc2cccc(c2)N=[S@](=O)(N3CCC(CC3)C(=O)N)F)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)NC(Cc2cccc(c2)N=S(=O)(N3CCC(CC3)C(=O)N)F)C#N |
