7UJ
概要
| 表記: | 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid |
| 組成式: | C29 H33 N O4 |
| 電荷: | 0 |
| 化学式量: | 459.577 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 | 6-(2-{[([1,1'-biphenyl]-4-carbonyl)(propan-2-yl)amino]methyl}phenoxy)hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[[(4-phenylphenyl)carbonyl-propan-2-yl-amino]methyl]phenoxy]hexanoic 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 | c1c(c(ccc1)OCCCCCC(O)=O)CN(C(C)C)C(c2ccc(cc2)c3ccccc3)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H33NO4/c1-22(2)30(29(33)25-18-16-24(17-19-25)23-11-5-3-6-12-23)21-26-13-8-9-14-27(26)34-20-10-4-7-15-28(31)32/h3,5-6,8-9,11-14,16-19,22H,4,7,10,15,20-21H2,1-2H3,(H,31,32) |
| InChIKey | InChI | 1.03 | IMQRUZYLMYCWBI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccccc3 |
