1. Primary Information
| English name: | Faldaprevir |
| CAS No.: | 801283-95-4 |
| Molecular formula: | C40H49BRN6O9S |
| Molecular weight: | 869.8 g/mol |
| SMILES: | CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O |
| Structural class: | |
| Other identifiers: |
BI 201335 BI-201335 BI201335 faldaprevir N-((cyclopentyloxy)carbonyl)-3-methylvalyl-4-((8-bromo-7-methoxy-2-(2-((2-methylpropanoyl)amino)-1,3-thiazol-4-yl)quinolin-4-yl)oxy)-N-(1-carboxy-2-ethenylcyclopropyl)prolinamide |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | - | 5760 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
4.2 InChI
InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
4.3 InChIKey
LLGDPTDZOVKFDU-XUHJSTDZSA-N
4.4 Canonical SMILES
CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O
4.5 Isomeric SMILES
CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O
