WWU
Summary
| Name: | 1-[(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]-7-methoxy-1H-benzimidazole-5-carboxamide |
| Formula: | C38 H42 N10 O9 |
| Formal charge: | 0 |
| Formula weight: | 782.802 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(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]-7-methoxy-1H-benzimidazole-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-aminocarbonyl-1-[(~{E})-4-[5-aminocarbonyl-2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)carbonylamino]-7-(3-oxidanylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxy-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(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc(cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C38H42N10O9/c1-6-23-31(56-19(3)41-23)35(52)45-37-43-25-15-21(33(39)50)17-27(54-5)29(25)47(37)11-8-9-12-48-30-26(16-22(34(40)51)18-28(30)55-14-10-13-49)44-38(48)46-36(53)32-24(7-2)42-20(4)57-32/h8-9,15-18,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,43,45,52)(H,44,46,53)/b9-8+ |
| InChIKey | InChI | 1.06 | KOGNEAQPTHRJQM-CMDGGOBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/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(cc(OC)c3n2CC=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(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OC)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OC)C(=O)N |
