315
Summary
| Name: | (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine |
| Formula: | C20 H28 F2 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 458.523 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine |
| OpenEye OEToolkits | 1.5.0 | (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonyl-phenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC4CCN(C(=O)C(N)C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3CC3)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[S](=O)(=O)c1ccc([C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)C(=O)N4CC[C@H](F)C4)c(F)c1 |
| SMILES | CACTVS | 3.341 | C[S](=O)(=O)c1ccc([CH]2NO[CH](N2)[CH](CC3CC3)[CH](N)C(=O)N4CC[CH](F)C4)c(F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)[C@@H](CC3CC3)[C@@H](C(=O)N4CC[C@@H](C4)F)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)C(CC3CC3)C(C(=O)N4CCC(C4)F)N |
| InChI | InChI | 1.03 | InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1 |
| InChIKey | InChI | 1.03 | PTAHVQJZNFGPHN-WFWWEWPISA-N |
