A1H9F
Summary
| Name: | (2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[trans-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
| Formula: | C37 H52 F N5 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 729.968 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R})-1-[(2~{R})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H52FN5O5S2/c1-24-31(49-23-40-24)28-10-8-25(9-11-28)19-39-33(45)30-18-29(44)21-43(30)34(46)32(41-35(47)37(38)12-13-37)36(2,3)50-22-27-6-4-26(5-7-27)20-42-14-16-48-17-15-42/h8-11,23,26-27,29-30,32,44H,4-7,12-22H2,1-3H3,(H,39,45)(H,41,47)/t26-,27-,29-,30+,32-/m1/s1 |
| InChIKey | InChI | 1.06 | CLXVPFKDBLSVPK-YBLDIBISSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)SC[C@@H]5CC[C@H](CC5)CN6CCOCC6)cc2 |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[CH](CC5)CN6CCOCC6)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F)O |
