5Z1
Summary
| Name: | 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide |
| Formula: | C50 H60 N6 O9 |
| Formal charge: | 0 |
| Formula weight: | 889.046 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[2-[2-[[2-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-methyl-amino]ethoxy]ethoxy]ethyl]-~{N}-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]-4-(phenylcarbonyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C50H60N6O9/c1-5-22-61-28-29-63-25-19-51-46(57)36-55(50(60)41-13-11-40(12-14-41)47(58)39-9-7-6-8-10-39)21-27-65-31-30-64-26-20-53(3)43-15-16-44-45(33-43)56(34-38-17-23-62-24-18-38)48(52-44)42-32-37(2)49(59)54(4)35-42/h1,6-16,32-33,35,38H,17-31,34,36H2,2-4H3,(H,51,57) |
| InChIKey | InChI | 1.03 | JUCSCFNPFQLCMK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C |
| SMILES | CACTVS | 3.385 | CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC(=CN(C1=O)C)c2nc3ccc(cc3n2CC4CCOCC4)N(C)CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c5ccc(cc5)C(=O)c6ccccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(=CN(C1=O)C)c2nc3ccc(cc3n2CC4CCOCC4)N(C)CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c5ccc(cc5)C(=O)c6ccccc6 |
