XIG
Summary
| Name: | 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid |
| Formula: | C34 H29 N O8 |
| Formal charge: | 0 |
| Formula weight: | 579.596 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | 5-[[4-(4-methoxyphenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1ccc(cc1)c2ccc(CN([C@H]3CCCc4ccccc34)C(=O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2 |
| SMILES | CACTVS | 3.352 | COc1ccc(cc1)c2ccc(CN([CH]3CCCc4ccccc34)C(=O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COc1ccc(cc1)c2ccc(cc2)CN([C@H]3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | COc1ccc(cc1)c2ccc(cc2)CN(C3CCCc4c3cccc4)C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C34H29NO8/c1-43-24-15-13-22(14-16-24)21-11-9-20(10-12-21)19-35(30-8-4-6-23-5-2-3-7-25(23)30)31(36)26-17-28(33(39)40)29(34(41)42)18-27(26)32(37)38/h2-3,5,7,9-18,30H,4,6,8,19H2,1H3,(H,37,38)(H,39,40)(H,41,42)/t30-/m0/s1 |
| InChIKey | InChI | 1.03 | RDVWBTCVLAKXDT-PMERELPUSA-N |
