1V7
Summary
| Name: | 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-5-carboxamide |
| Formula: | C37 H39 Br N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 715.633 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1~{R})-2-[2-(2-~{tert}-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-~{N}-methyl-benzimidazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C37H39BrN4O6/c1-37(2,3)25-9-7-8-10-31(25)48-21-34(44)40-20-29(22-13-16-32(46-5)33(19-22)47-6)42-28-15-12-24(36(45)39-4)17-27(28)41-35(42)23-11-14-26(38)30(43)18-23/h7-19,29,43H,20-21H2,1-6H3,(H,39,45)(H,40,44)/t29-/m0/s1 |
| InChIKey | InChI | 1.03 | NVXVCMOQLYUYSD-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1ccc2n([C@@H](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 |
| SMILES | CACTVS | 3.385 | CNC(=O)c1ccc2n([CH](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccccc1OCC(=O)NC[C@@H](c2ccc(c(c2)OC)OC)n3c4ccc(cc4nc3c5ccc(c(c5)O)Br)C(=O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccccc1OCC(=O)NCC(c2ccc(c(c2)OC)OC)n3c4ccc(cc4nc3c5ccc(c(c5)O)Br)C(=O)NC |
