1. Primary Information
| English name: | di-tert-Butyl 2,2'-(((S)-6-phenyl-6H-benzo[5,6][1,3]oxazino[3,4-a]indole-3,10-diyl)bis(1H-imidazole-5,2-diyl))(2S,2'S)-bis(pyrrolidine-1-carboxylate) 4-nitrobenzoate |
| CAS No.: | 1585969-26-1 |
| Molecular formula: | C59H59N9O13 |
| Molecular weight: | 1102.1 g/mol |
| SMILES: | CC(C)(C)OC(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)OC(C)(C)C)C9=CC=CC=C9.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-].C1=CC(=CC=C1C(=O)O)[N+](=O)[O-] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 4480 | -20℃ | in stock | - |
| Kehua Intelligence | 1g | 98% | 17520 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl (2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;4-nitrobenzoic acid
4.2 InChI
InChI=1S/C45H49N7O5.2C7H5NO4/c1-44(2,3)56-42(53)50-20-10-14-35(50)39-46-25-32(48-39)28-17-19-34-30(22-28)23-37-31-18-16-29(24-38(31)55-41(52(34)37)27-12-8-7-9-13-27)33-26-47-40(49-33)36-15-11-21-51(36)43(54)57-45(4,5)6;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h7-9,12-13,16-19,22-26,35-36,41H,10-11,14-15,20-21H2,1-6H3,(H,46,48)(H,47,49);2*1-4H,(H,9,10)/t35-,36-,41-;;/m0../s1
4.3 InChIKey
IIZHPYRZKNFJSX-XAMNAXDHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)OC(C)(C)C)C9=CC=CC=C9.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-].C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)OC(C)(C)C)C9=CC=CC=C9.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-].C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
