1. Primary Information
| English name: | CID 11434065 |
| CAS No.: | 872728-81-9 |
| Molecular formula: | C35H45N7O8S |
| Molecular weight: | 723.8 g/mol |
| SMILES: | CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N.CS(=O)(=O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 320 | 2-8℃ | in stock | - |
| Kehua Intelligence | 10mg | 98% | 492 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25mg | 98% | 896 | 2-8℃ | in stock | - |
| Kehua Intelligence | 50mg | 98% | 1280 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100mg | 98% | 1984 | 2-8℃ | in stock | - |
| Kehua Intelligence | 200mg | 98% | 3008 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methanesulfonic acid
4.2 InChI
InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
4.3 InChIKey
XETBXHPXHHOLOE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N.CS(=O)(=O)O
4.5 Isomeric SMILES
CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)\N.CS(=O)(=O)O
