5SS
Summary
| Name: | 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide |
| Formula: | C28 H31 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 469.578 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | OTOUCEKJIQXXLM-DYLHXGEVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4 |
| SMILES | CACTVS | 3.385 | NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)C[C@@H](c2cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)NC(=O)C5CCC(CC5)CN |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)NC(=O)C5CCC(CC5)CN |
