A1IO4
Summary
| Name: | ethyl 3-[[2-[[[4-(~{N}'-hexoxycarbonylcarbamimidoyl)phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate |
| Formula: | C34 H41 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 627.733 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ethyl 3-[[2-[[[4-(~{N}'-hexoxycarbonylcarbamimidoyl)phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H41N7O5/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/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44) |
| InChIKey | InChI | 1.06 | KSGXQBZTULBEEQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1 |
| SMILES | CACTVS | 3.385 | CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCOC(=O)N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCOC(=O)N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)N |
