1. Primary Information
| English name: | Elbasvir;MK-8742;MK 8742;Elbasvir intermediate;Elbasvir-D6 |
| CAS No.: | 1444832-51-2 |
| Molecular formula: | C49H55N9O7 |
| Molecular weight: | 882.0 g/mol |
| SMILES: | CC(C)C(C(=O)N1CCCC1C2N=CC(=N2)C3=CC4=C(C=C3)C5=CC6=C(N5C(O4)C7=CC=CC=C7)C=CC(=C6)C8=CN=C(N8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | - | 5760 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl N-[(2S)-1-[(2R)-2-[4-[(6S)-10-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-2H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
4.2 InChI
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,44,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,54,61)(H,55,62)/t37-,38+,41-,42-,44?,47-/m0/s1
4.3 InChIKey
RGGAWTUDDJCAGX-GHLXIYJDSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)N1CCCC1C2N=CC(=N2)C3=CC4=C(C=C3)C5=CC6=C(N5C(O4)C7=CC=CC=C7)C=CC(=C6)C8=CN=C(N8)C9CCCN9C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
4.5 Isomeric SMILES
CC(C)[C@@H](C(=O)N1CCC[C@@H]1C2N=CC(=N2)C3=CC4=C(C=C3)C5=CC6=C(N5[C@@H](O4)C7=CC=CC=C7)C=CC(=C6)C8=CN=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
