O3N
概要
表記: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
組成式: | C31 H38 N2 O7 |
電荷: | 0 |
化学式量: | 550.643 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 | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
OpenEye OEToolkits | 1.9.2 | (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-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(NCC1CCCCC1)c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C31H38N2O7/c1-2-16-33(18-22-10-6-7-11-25(22)30(36)32-17-21-8-4-3-5-9-21)19-23-12-14-26-29(28(23)31(37)38)39-20-24(40-26)13-15-27(34)35/h2,6-7,10-12,14,21,24H,1,3-5,8-9,13,15-20H2,(H,32,36)(H,34,35)(H,37,38)/t24-/m0/s1 |
InChIKey | InChI | 1.03 | NZBPOEFEMNTREQ-DEOSSOPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCCCC4)c2C(O)=O |
SMILES | CACTVS | 3.385 | OC(=O)CC[CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCCCC4)c2C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O |