3Y4
Summary
| Name: | methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate |
| Formula: | C29 H26 Cl2 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 605.475 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate |
| OpenEye OEToolkits | 1.9.2 | methyl N-[4-[4-chloranyl-2-[(1S)-1-[3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]propanoylamino]-2-phenyl-ethyl]-1H-imidazol-5-yl]phenyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)CCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C29H26Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | QPRIEKZFCOMXST-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3ccccc3)NC(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(Cc3ccccc3)NC(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl |
