C71
概要
| 表記: | N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFONYL)ETHANIMIDOYL]-L-ALANINAMIDE |
| 組成式: | C23 H36 N4 O5 S2 |
| 電荷: | 0 |
| 化学式量: | 512.686 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 | N-[4-(aminomethyl)-1,1-dioxidotetrahydro-2H-thiopyran-4-yl]-3-(1-methylcyclopentyl)-N~2~-[(1E)-N-(phenylsulfonyl)ethanimidoyl]-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-3-(1-methylcyclopentyl)-2-[(C-methyl-N-(phenylsulfonyl)carbonimidoyl)amino]propanamide |
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=S3(=O)CCC(NC(=O)C(N/C(=N/S(=O)(=O)c1ccccc1)C)CC2(C)CCCC2)(CC3)CN |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(N[C@@H](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3 |
| SMILES | CACTVS | 3.341 | CC(N[CH](CC1(C)CCCC1)C(=O)NC2(CN)CC[S](=O)(=O)CC2)=N[S](=O)(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C/C(=N\S(=O)(=O)c1ccccc1)/N[C@@H](CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=NS(=O)(=O)c1ccccc1)NC(CC2(CCCC2)C)C(=O)NC3(CCS(=O)(=O)CC3)CN |
| InChI | InChI | 1.03 | InChI=1S/C23H36N4O5S2/c1-18(27-34(31,32)19-8-4-3-5-9-19)25-20(16-22(2)10-6-7-11-22)21(28)26-23(17-24)12-14-33(29,30)15-13-23/h3-5,8-9,20H,6-7,10-17,24H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | HHATUZWPRPHWDY-FQEVSTJZSA-N |
