5ST
Summary
| Name: | methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate |
| Formula: | C29 H34 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 486.605 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | YAJFVXIHHOXQOV-MYIHVTGJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)[C@H]4CC[C@H](CN)CC4 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)[CH]4CC[CH](CN)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)C4CCC(CC4)CN |
| SMILES | OpenEye OEToolkits | 2.0.4 | COC(=O)Nc1ccc(cc1)c2ccnc(c2)C(Cc3ccccc3)NC(=O)C4CCC(CC4)CN |
