HKH
Summary
| Name: | ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide |
| Formula: | C23 H27 F N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 446.535 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H27FN2O4S/c1-13(2)10-17(23(29)26-11-16(24)21-20(26)18(27)12-30-21)25-22(28)15-7-5-14(6-8-15)19-4-3-9-31-19/h3-9,13,16-18,20-21,27H,10-12H2,1-2H3,(H,25,28)/t16-,17-,18-,20+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | PPPDNJKXIHLWJW-DSVUQQCSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccc(cc1)c2sccc2)C(=O)N3C[C@H](F)[C@H]4OC[C@H](O)[C@@H]34 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(cc1)c2sccc2)C(=O)N3C[CH](F)[CH]4OC[CH](O)[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H]2[C@H]1[C@H](CO2)O)F)NC(=O)c3ccc(cc3)c4cccs4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)F)NC(=O)c3ccc(cc3)c4cccs4 |
