X47
Summary
| Name: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide |
| Formula: | C26 H31 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 445.557 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclopentylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(c1ncnc1)N(c2ccc(C(C)(C)C)cc2)C(c3cccnc3)C(NC4CCCC4)=O |
| InChI | InChI | 1.03 | InChI=1S/C26H31N5O2/c1-26(2,3)19-10-12-21(13-11-19)31(25(33)22-16-28-17-29-22)23(18-7-6-14-27-15-18)24(32)30-20-8-4-5-9-20/h6-7,10-17,20,23H,4-5,8-9H2,1-3H3,(H,28,29)(H,30,32)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | GYSUWMLOWVCSQJ-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4 |
