VFO
Summary
| Name: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C29 H36 F2 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 574.682 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})-7-fluoranyl-6-(4-methyl-1,3-thiazol-5-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H36F2N4O4S/c1-15-23(40-14-32-15)19-10-16-6-5-7-21(18(16)12-20(19)30)33-25(37)22-11-17(36)13-35(22)26(38)24(28(2,3)4)34-27(39)29(31)8-9-29/h10,12,14,17,21-22,24,36H,5-9,11,13H2,1-4H3,(H,33,37)(H,34,39)/t17-,21+,22+,24-/m1/s1 |
| InChIKey | InChI | 1.06 | HWXXTNVUYSSVNI-IBTIQNRDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncsc1c2cc3CCC[C@H](NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C5(F)CC5)C(C)(C)C)c3cc2F |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2cc3CCC[CH](NC(=O)[CH]4C[CH](O)CN4C(=O)[CH](NC(=O)C5(F)CC5)C(C)(C)C)c3cc2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2cc3c(cc2F)[C@H](CCC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)C5(CC5)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2cc3c(cc2F)C(CCC3)NC(=O)C4CC(CN4C(=O)C(C(C)(C)C)NC(=O)C5(CC5)F)O |
