KDW
Summary
| Name: | ~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide |
| Formula: | C54 H58 N8 O6 |
| Formal charge: | 0 |
| Formula weight: | 915.088 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C54H58N8O6/c1-35-17-47(29-57-13-15-61-39(5)63)53(65-31-43-19-41(23-55)25-59-27-43)21-51(35)67-33-45-9-7-11-49(37(45)3)50-12-8-10-46(38(50)4)34-68-52-22-54(66-32-44-20-42(24-56)26-60-28-44)48(18-36(52)2)30-58-14-16-62-40(6)64/h7-12,17-22,25-28,57-58H,13-16,29-34H2,1-6H3,(H,61,63)(H,62,64) |
| InChIKey | InChI | 1.03 | RNCINFJGGSQEHN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N |
| SMILES | CACTVS | 3.385 | CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1OCc2cccc(c2C)c3cccc(c3C)COc4cc(c(cc4C)CNCCNC(=O)C)OCc5cc(cnc5)C#N)OCc6cc(cnc6)C#N)CNCCNC(=O)C |
