NJQ
Summary
| Name: | 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid |
| Formula: | C27 H28 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 428.523 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid |
| OpenEye OEToolkits | 1.7.0 | 4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-(phenylmethyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1 |
| SMILES | CACTVS | 3.370 | OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32) |
| InChIKey | InChI | 1.03 | QBZUPKMHCWADDF-UHFFFAOYSA-N |
