A1A3A
Summary
| Name: | 1,1'-[(2E)-but-2-ene-1,4-diyl]bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazole-5-carboxamide} |
| Formula: | C36 H40 N12 O6 |
| Formal charge: | 0 |
| Formula weight: | 736.78 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1,1'-[(2E)-but-2-ene-1,4-diyl]bis{2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazole-5-carboxamide} |
| OpenEye OEToolkits | 2.0.7 | 1-[(~{E})-4-[5-aminocarbonyl-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-7-methoxy-benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-7-methoxy-benzimidazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1cc(C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn2c3c(OC)cc(cc3nc2NC(=O)c2cc(C)nn2CC)C(N)=O)C(N)=O)n(CC)n1 |
| InChI | InChI | 1.06 | InChI=1S/C36H40N12O6/c1-7-47-25(13-19(3)43-47)33(51)41-35-39-23-15-21(31(37)49)17-27(53-5)29(23)45(35)11-9-10-12-46-30-24(16-22(32(38)50)18-28(30)54-6)40-36(46)42-34(52)26-14-20(4)44-48(26)8-2/h9-10,13-18H,7-8,11-12H2,1-6H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/b10-9+ |
| InChIKey | InChI | 1.06 | YEJJHVBGRSTCLL-MDZDMXLPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2C\C=C\Cn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OC)c46)C(N)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5cc(C)nn5CC)nc6cc(cc(OC)c46)C(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cc5OC)C(=O)N)nc4NC(=O)c6cc(nn6CC)C)OC)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OC)C(=O)N)nc4NC(=O)c6cc(nn6CC)C)OC)C(=O)N |
