J5N
Summary
| Name: | ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-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-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
| Formula: | C29 H36 F N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 569.691 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-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-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H36FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21-22,24-25,36H,10-16H2,2-4H3,(H,31,37)/t18-,21+,22+,24-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | LXQZJMLAONLFAB-KFGZMKLQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[C@@H](C#C)[C@H]5OC[C@H](O)[C@@H]45 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)[CH]45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)C#C)NC(=O)c3ccc(cc3)c4c(sc(n4)N5CCN(CC5)C)F |
