43N
概要
表記: | 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid |
組成式: | C32 H33 Cl N4 O5 |
電荷: | 0 |
化学式量: | 589.081 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 | 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid |
OpenEye OEToolkits | 1.9.2 | 2-(3-chloranylphenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]piperidin-1-yl]-phenyl-methyl]benzoic 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)c2c(NCC)cc(cc2Oc1cccc(Cl)c1)C(c3ccccc3)N5CCCC(N4C=C(C(=O)NC4=O)C)C5 |
InChI | InChI | 1.03 | InChI=1S/C32H33ClN4O5/c1-3-34-26-15-22(16-27(28(26)31(39)40)42-25-13-7-11-23(33)17-25)29(21-9-5-4-6-10-21)36-14-8-12-24(19-36)37-18-20(2)30(38)35-32(37)41/h4-7,9-11,13,15-18,24,29,34H,3,8,12,14,19H2,1-2H3,(H,39,40)(H,35,38,41)/t24-,29+/m0/s1 |
InChIKey | InChI | 1.03 | XESNVVRXJFEIMM-PWUYWRBVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNc1cc(cc(Oc2cccc(Cl)c2)c1C(O)=O)[C@H](N3CCC[C@@H](C3)N4C=C(C)C(=O)NC4=O)c5ccccc5 |
SMILES | CACTVS | 3.385 | CCNc1cc(cc(Oc2cccc(Cl)c2)c1C(O)=O)[CH](N3CCC[CH](C3)N4C=C(C)C(=O)NC4=O)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCNc1cc(cc(c1C(=O)O)Oc2cccc(c2)Cl)[C@@H](c3ccccc3)N4CCC[C@@H](C4)N5C=C(C(=O)NC5=O)C |
SMILES | OpenEye OEToolkits | 1.9.2 | CCNc1cc(cc(c1C(=O)O)Oc2cccc(c2)Cl)C(c3ccccc3)N4CCCC(C4)N5C=C(C(=O)NC5=O)C |