A1JIQ
Summary
| Name: | (2~{S})-~{N}-cyclobutyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-2-(1-oxidanylcyclohexyl)ethanamide |
| Formula: | C27 H35 F3 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 600.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-cyclobutyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-2-(1-oxidanylcyclohexyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H35F3N4O6S/c1-33(15-6-5-7-15)25(38)24(27(39)8-3-2-4-9-27)41-26-23(37)21(22(36)19(13-35)40-26)34-12-18(31-32-34)14-10-16(28)20(30)17(29)11-14/h10-12,15,19,21-24,26,35-37,39H,2-9,13H2,1H3/t19-,21+,22+,23-,24-,26+/m1/s1 |
| InChIKey | InChI | 1.06 | JTDBWRSCHCFMIA-OGVHUYPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C1CCC1)C(=O)[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCCCC5 |
| SMILES | CACTVS | 3.385 | CN(C1CCC1)C(=O)[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C1CCC1)C(=O)[C@H](C2(CCCCC2)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C1CCC1)C(=O)C(C2(CCCCC2)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O |
