HFH
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-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
| Formula: | C27 H36 F N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 545.669 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-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H36FN5O4S/c1-16(2)12-20(26(36)33-13-19(28)24-23(33)22(34)14-37-24)29-25(35)18-6-4-17(5-7-18)21-15-38-27(30-21)32-10-8-31(3)9-11-32/h4-7,15-16,19-20,22-24,34H,8-14H2,1-3H3,(H,29,35)/t19-,20-,22-,23+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | BJRXVCXTMWVZKF-KVFBUXGHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccc(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@H](F)[C@H]5OC[C@H](O)[C@@H]45 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](F)[CH]5OC[CH](O)[CH]45 |
| 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)c4csc(n4)N5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)F)NC(=O)c3ccc(cc3)c4csc(n4)N5CCN(CC5)C |
