8M4
Summary
| Name: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)amino]benzoic acid |
| Formula: | C27 H29 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 459.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)amino]benzoic acid |
| OpenEye OEToolkits | 2.0.6 | 4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-[(4-methoxyphenyl)amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4(CC1CCCCC1)cccc(C(Nc2ccc(C(O)=O)cc2Nc3ccc(cc3)OC)=O)n4 |
| InChI | InChI | 1.03 | InChI=1S/C27H29N3O4/c1-34-22-13-11-20(12-14-22)28-25-17-19(27(32)33)10-15-23(25)30-26(31)24-9-5-8-21(29-24)16-18-6-3-2-4-7-18/h5,8-15,17-18,28H,2-4,6-7,16H2,1H3,(H,30,31)(H,32,33) |
| InChIKey | InChI | 1.03 | HKIXXPHCIIDZPF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Nc2cc(ccc2NC(=O)c3cccc(CC4CCCCC4)n3)C(O)=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(Nc2cc(ccc2NC(=O)c3cccc(CC4CCCCC4)n3)C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O |
