Q68
Summary
| Name: | ~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide |
| Formula: | C18 H33 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 383.486 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H33N5O4/c1-3-4-5-6-7-19-15-8-16(25)18(27)17(26)14(15)11-23-10-13(21-22-23)9-20-12(2)24/h10,14-19,25-27H,3-9,11H2,1-2H3,(H,20,24)/t14-,15-,16-,17+,18+/m0/s1 |
| InChIKey | InChI | 1.03 | PGXKEXXUFBMCHO-NNPSNHGLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1Cn2cc(CNC(C)=O)nn2 |
| SMILES | CACTVS | 3.385 | CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1Cn2cc(CNC(C)=O)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1Cn2cc(nn2)CNC(=O)C)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCNC1CC(C(C(C1Cn2cc(nn2)CNC(=O)C)O)O)O |
