VH3
Summary
| Name: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C28 H36 F2 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 578.671 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H36F2N4O5S/c1-14(17-10-19(29)18(11-21(17)39-6)22-15(2)31-13-40-22)32-24(36)20-9-16(35)12-34(20)25(37)23(27(3,4)5)33-26(38)28(30)7-8-28/h10-11,13-14,16,20,23,35H,7-9,12H2,1-6H3,(H,32,36)(H,33,38)/t14-,16+,20-,23+/m0/s1 |
| InChIKey | InChI | 1.06 | PWPAOVSRKMPDRI-SKSOZTCFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(c(F)cc1[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C3(F)CC3)C(C)(C)C)c4scnc4C |
| SMILES | CACTVS | 3.385 | COc1cc(c(F)cc1[CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)[CH](NC(=O)C3(F)CC3)C(C)(C)C)c4scnc4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2cc(c(cc2F)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2cc(c(cc2F)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O)OC |
