6VN
Summary
| Name: | 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid |
| Formula: | C26 H33 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 419.559 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | 2-[(4-propan-2-ylphenyl)amino]-1-[(1~{S},5~{S})-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H33N3O2/c1-16(2)18-6-9-20(10-7-18)27-25-28-22-13-19(24(30)31)8-11-23(22)29(25)21-12-17(3)14-26(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)(H,30,31)/t17-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | GWMNDWCQEWDFPA-UTKZUKDTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@@H](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](CC(C)(C)C1)n2c(Nc3ccc(cc3)C(C)C)nc4cc(ccc24)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H]1C[C@@H](CC(C1)(C)C)n2c3ccc(cc3nc2Nc4ccc(cc4)C(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1CC(CC(C1)(C)C)n2c3ccc(cc3nc2Nc4ccc(cc4)C(C)C)C(=O)O |
