4YY
Summary
| Name: | N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide |
| Formula: | C26 H33 F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 516.628 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.9.2 | (2S,4R)-1-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CC1(F)C(=O)NC(C(C)(C)C)C(=O)N2CC(O)CC2C(=O)NCc3ccc(cc3)c4scnc4C |
| InChI | InChI | 1.03 | InChI=1S/C26H33FN4O4S/c1-15-20(36-14-29-15)17-7-5-16(6-8-17)12-28-22(33)19-11-18(32)13-31(19)23(34)21(25(2,3)4)30-24(35)26(27)9-10-26/h5-8,14,18-19,21,32H,9-13H2,1-4H3,(H,28,33)(H,30,35)/t18-,19+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | GFNCBUDQFXZVNN-SVFBPWRDSA-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)C)cc2 |
| SMILES | CACTVS | 3.385 | Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O |
