A1JIS
Summary
| Name: | (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-~{N}-cyclopropyl-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-ethanamide |
| Formula: | C28 H35 F5 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 650.658 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-~{N}-cyclopropyl-~{N}-ethyl-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H35F5N4O6S/c1-3-36(15-4-5-15)25(40)24(27(41)6-8-28(32,33)9-7-27)44-26-23(42-2)21(22(39)19(13-38)43-26)37-12-18(34-35-37)14-10-16(29)20(31)17(30)11-14/h10-12,15,19,21-24,26,38-39,41H,3-9,13H2,1-2H3/t19-,21+,22+,23-,24-,26+/m1/s1 |
| InChIKey | InChI | 1.06 | QBPVPMASDCRDCP-OGVHUYPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(C1CC1)C(=O)[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OC)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCC(F)(F)CC5 |
| SMILES | CACTVS | 3.385 | CCN(C1CC1)C(=O)[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2OC)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCC(F)(F)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(C1CC1)C(=O)[C@H](C2(CCC(CC2)(F)F)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)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(C1CC1)C(=O)C(C2(CCC(CC2)(F)F)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC |
