OTJ
Summary
| Name: | Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate |
| Formula: | C22 H22 Cl2 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 517.368 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (4-{5-chloro-2-[({3-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)phenyl]propanoyl}amino)methyl]-1H-imidazol-4-yl}phenyl)carbamate |
| OpenEye OEToolkits | 1.7.6 | methyl N-[4-[5-chloranyl-2-[[3-[5-chloranyl-2-(2,3-dihydro-1,2,3,4-tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC(=O)CCc3cc(Cl)ccc3N4C=NNN4 |
| InChI | InChI | 1.03 | InChI=1S/C22H22Cl2N8O3/c1-35-22(34)27-16-6-2-13(3-7-16)20-21(24)29-18(28-20)11-25-19(33)9-4-14-10-15(23)5-8-17(14)32-12-26-30-31-32/h2-3,5-8,10,12,30-31H,4,9,11H2,1H3,(H,25,33)(H,27,34)(H,28,29) |
| InChIKey | InChI | 1.03 | JTVUNKGTKMZKDP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl |
