A1H56
Summary
| Name: | ~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide |
| Formula: | C34 H41 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 659.798 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H41N7O5S/c1-23-27(28-8-5-10-30(24(28)2)41-34(44)32-14-12-26(22-38-32)20-36-17-18-42)7-4-9-29(23)40-33(43)31-13-11-25(21-37-31)19-35-15-6-16-39-47(3,45)46/h4-5,7-14,21-22,35-36,39,42H,6,15-20H2,1-3H3,(H,40,43)(H,41,44) |
| InChIKey | InChI | 1.06 | DLMVYWVXLURSSE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C |
| SMILES | CACTVS | 3.385 | Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCCN[S](C)(=O)=O)cn4)c3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCCNS(=O)(=O)C)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO |
