A1JZU
Summary
| Name: | 5-[(2-ethoxyphenyl)methyl-[[3-(4-methylphenoxy)phenyl]methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid |
| Formula: | C33 H29 N O9 |
| Formal charge: | 0 |
| Formula weight: | 583.585 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[(2-ethoxyphenyl)methyl-[[3-(4-methylphenoxy)phenyl]methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H29NO9/c1-3-42-29-10-5-4-8-22(29)19-34(18-21-7-6-9-24(15-21)43-23-13-11-20(2)12-14-23)30(35)25-16-27(32(38)39)28(33(40)41)17-26(25)31(36)37/h4-17H,3,18-19H2,1-2H3,(H,36,37)(H,38,39)(H,40,41) |
| InChIKey | InChI | 1.06 | NHCMSBSXCWMLKE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccccc1CN(Cc2cccc(Oc3ccc(C)cc3)c2)C(=O)c4cc(C(O)=O)c(cc4C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCOc1ccccc1CN(Cc2cccc(Oc3ccc(C)cc3)c2)C(=O)c4cc(C(O)=O)c(cc4C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1ccccc1CN(Cc2cccc(c2)Oc3ccc(cc3)C)C(=O)c4cc(c(cc4C(=O)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1ccccc1CN(Cc2cccc(c2)Oc3ccc(cc3)C)C(=O)c4cc(c(cc4C(=O)O)C(=O)O)C(=O)O |
