NG0
概要
| 表記: | N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine |
| 別名: | Alvimopan |
| 組成式: | C25 H32 N2 O4 |
| 電荷: | 0 |
| 化学式量: | 424.533 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 | N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine |
| OpenEye OEToolkits | 2.0.7 | 2-[[(2~{S})-2-[[(3~{R},4~{R})-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]methyl]-3-phenyl-propanoyl]amino]ethanoic 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)CNC(=O)C(Cc1ccccc1)CN1CCC(C)(C(C)C1)c1cccc(O)c1 |
| InChI | InChI | 1.03 | InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | UPNUIXSCZBYVBB-JVFUWBCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CC[C@@]1(C)c2cccc(O)c2)C[C@H](Cc3ccccc3)C(=O)NCC(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CC[C]1(C)c2cccc(O)c2)C[CH](Cc3ccccc3)C(=O)NCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](Cc3ccccc3)C(=O)NCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CCC1(C)c2cccc(c2)O)CC(Cc3ccccc3)C(=O)NCC(=O)O |
