39D
Summary
| Name: | 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide |
| 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 | 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide |
| OpenEye OEToolkits | 1.9.2 | 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]-1H-imidazol-4-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(c1nc(cn1)c2ccc(C(=O)N)cc2)Cc3ccccc3)C4CCC(CN)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C26H31N5O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33)/t18-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | UXCQKLRVLBOFGG-NYVOZVTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O |
| SMILES | CACTVS | 3.385 | NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN |
