1. Primary Information
| English name: | (2S,4R)-1-((S)-3,3-dimethyl-2-(2-(2-(4-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenoxy)ethoxy)acetamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide |
| CAS No.: | 2490599-18-1 |
| Molecular formula: | C43H46F3N7O7S |
| Molecular weight: | 861.9 g/mol |
| SMILES: | CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOC4=CC=C(C=C4)C5=CC(=NC=N5)NC6=CC=C(C=C6)OC(F)(F)F)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 360 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 640 | -20℃ | in stock | - |
| Kehua Intelligence | 25mg | 98% | 1040 | -20℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 2960 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
4.2 InChI
InChI=1S/C43H46F3N7O7S/c1-26-38(61-25-50-26)29-7-5-27(6-8-29)21-47-40(56)35-19-31(54)22-53(35)41(57)39(42(2,3)4)52-37(55)23-58-17-18-59-32-13-9-28(10-14-32)34-20-36(49-24-48-34)51-30-11-15-33(16-12-30)60-43(44,45)46/h5-16,20,24-25,31,35,39,54H,17-19,21-23H2,1-4H3,(H,47,56)(H,52,55)(H,48,49,51)/t31-,35+,39-/m1/s1
4.3 InChIKey
ONDVWISBMHHLGZ-SBJIGXGQSA-N
4.4 Canonical SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOC4=CC=C(C=C4)C5=CC(=NC=N5)NC6=CC=C(C=C6)OC(F)(F)F)O
4.5 Isomeric SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOC4=CC=C(C=C4)C5=CC(=NC=N5)NC6=CC=C(C=C6)OC(F)(F)F)O
