W7Q
概要
| 表記: | 5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| 組成式: | C20 H23 N3 O6 |
| 電荷: | 0 |
| 化学式量: | 401.413 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 | 5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic 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(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C(=O)OC(C)(C)C)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C20H23N3O6/c1-20(2,3)29-19(28)23-9-8-12-10-11(5-7-14(12)23)4-6-13-15(17(25)26)21-18(27)22-16(13)24/h5,7,10H,4,6,8-9H2,1-3H3,(H,25,26)(H2,21,22,24,27) |
| InChIKey | InChI | 1.03 | LMLPIUXNXKWZHD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12 |
| SMILES | CACTVS | 3.370 | CC(C)(C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OC(=O)N1CCc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OC(=O)N1CCc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O |
