UKR
概要
| 表記: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid |
| 組成式: | C31 H40 F2 N2 O4 S |
| 電荷: | 0 |
| 化学式量: | 574.722 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 | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-[[(3~{S},4~{S})-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-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 | Fc1ccc(cc1)S(=O)(=O)CCC1CCN(CC1)CC1CN(CC2(CCCC2)C(=O)O)CC1c1cccc(F)c1 |
| InChI | InChI | 1.06 | InChI=1S/C31H40F2N2O4S/c32-26-6-8-28(9-7-26)40(38,39)17-12-23-10-15-34(16-11-23)19-25-20-35(22-31(30(36)37)13-1-2-14-31)21-29(25)24-4-3-5-27(33)18-24/h3-9,18,23,25,29H,1-2,10-17,19-22H2,(H,36,37)/t25-,29+/m0/s1 |
| InChIKey | InChI | 1.06 | JLKKIAYYHXNZIY-ABYGYWHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1(CCCC1)CN2C[C@H](CN3CCC(CC3)CC[S](=O)(=O)c4ccc(F)cc4)[C@H](C2)c5cccc(F)c5 |
| SMILES | CACTVS | 3.385 | OC(=O)C1(CCCC1)CN2C[CH](CN3CCC(CC3)CC[S](=O)(=O)c4ccc(F)cc4)[CH](C2)c5cccc(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)F)[C@H]2CN(C[C@@H]2CN3CCC(CC3)CCS(=O)(=O)c4ccc(cc4)F)CC5(CCCC5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)F)C2CN(CC2CN3CCC(CC3)CCS(=O)(=O)c4ccc(cc4)F)CC5(CCCC5)C(=O)O |
