WX8
Summary
| Name: | 3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide |
| Formula: | C36 H39 N11 O8 |
| Formal charge: | 0 |
| Formula weight: | 753.764 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-aminocarbonyl-1-[(~{E})-4-[6-aminocarbonyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)carbonylamino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-(3-oxidanylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCc1nc(C)oc1C(=O)Nc1nc2cc(cnc2n1C\C=C\Cn1c2c(OCCCO)cc(cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C36H39N11O8/c1-5-22-28(54-18(3)40-22)33(51)44-35-42-24-14-20(30(37)49)16-26(53-13-9-12-48)27(24)46(35)10-7-8-11-47-32-25(15-21(17-39-32)31(38)50)43-36(47)45-34(52)29-23(6-2)41-19(4)55-29/h7-8,14-17,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,42,44,51)(H,43,45,52)/b8-7+ |
| InChIKey | InChI | 1.06 | BSDFGBNCRMMRDC-BQYQJAHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2C\C=C\Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2CC=CCn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N |
