A1I58
Summary
| Name: | (2~{S},4~{R})-1-[(2~{S})-1-(1-fluoranylcyclopropyl)carbonylpiperidin-2-yl]carbonyl-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C27 H33 F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 528.639 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{S})-1-(1-fluoranylcyclopropyl)carbonylpiperidin-2-yl]carbonyl-~{N}-[(1~{S})-1-[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/C27H33FN4O4S/c1-16(18-6-8-19(9-7-18)23-17(2)29-15-37-23)30-24(34)22-13-20(33)14-32(22)25(35)21-5-3-4-12-31(21)26(36)27(28)10-11-27/h6-9,15-16,20-22,33H,3-5,10-14H2,1-2H3,(H,30,34)/t16-,20+,21-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | PMUQVDYDZIRJQF-AEMJNJESSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]2CCCCN2C(=O)C3(F)CC3)c4ccc(cc4)c5scnc5C |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH]2CCCCN2C(=O)C3(F)CC3)c4ccc(cc4)c5scnc5C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H]4CCCCN4C(=O)C5(CC5)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C4CCCCN4C(=O)C5(CC5)F)O |
