A1A4X
Summary
| Name: | benzyl (3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}propyl)carbamate |
| Formula: | C27 H31 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 533.579 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | benzyl (3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}propyl)carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[3-[5-aminocarbonyl-2-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-7-methoxy-benzimidazol-1-yl]propyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1cc(C(=O)Nc2nc3cc(cc(OC)c3n2CCCNC(=O)OCc2ccccc2)C(N)=O)n(CC)n1 |
| InChI | InChI | 1.06 | InChI=1S/C27H31N7O5/c1-4-34-21(13-17(2)32-34)25(36)31-26-30-20-14-19(24(28)35)15-22(38-3)23(20)33(26)12-8-11-29-27(37)39-16-18-9-6-5-7-10-18/h5-7,9-10,13-15H,4,8,11-12,16H2,1-3H3,(H2,28,35)(H,29,37)(H,30,31,36) |
| InChIKey | InChI | 1.06 | KYPRTXHJJCGCSW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCCNC(=O)OCc4ccccc4)C(N)=O |
| SMILES | CACTVS | 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCCNC(=O)OCc4ccccc4)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CCCNC(=O)OCc4ccccc4)OC)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CCCNC(=O)OCc4ccccc4)OC)C(=O)N |
