1. Primary Information
| English name: | 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-5-azaspiro[2.4]hept-6-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-benzimidazol-2-yl]-, 1,1-dimethylethyl ester, (1R,3S,4S)- |
| CAS No.: | 1256393-27-7 |
| Molecular formula: | C47H51F2N7O5 |
| Molecular weight: | 831.9 g/mol |
| SMILES: | CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)OC(C)(C)C)NC(=O)OC |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 25mg | 98% | 7440 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
4.2 InChI
InChI=1S/C47H51F2N7O5/c1-24(2)38(54-43(58)60-6)42(57)55-23-46(15-16-46)21-37(55)40-50-22-36(53-40)27-9-13-31-30-12-8-25(18-32(30)47(48,49)33(31)19-27)26-10-14-34-35(20-26)52-41(51-34)39-28-7-11-29(17-28)56(39)44(59)61-45(3,4)5/h8-10,12-14,18-20,22,24,28-29,37-39H,7,11,15-17,21,23H2,1-6H3,(H,50,53)(H,51,52)(H,54,58)/t28-,29+,37-,38-,39-/m0/s1
4.3 InChIKey
BFGOURKCVBTGRQ-RLNHTXKNSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)C9C1CCC(C1)N9C(=O)OC(C)(C)C)NC(=O)OC
4.5 Isomeric SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)OC(C)(C)C)NC(=O)OC
