methyl {(2RS)-1-[(2RS)-2-{5-[6-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)[1,1'-biphenyl]-3-yl]-1H-imidazol-2-yl}pyrrolidin- 1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
Chemical Structure Depiction of
methyl {(2RS)-1-[(2RS)-2-{5-[6-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)[1,1'-biphenyl]-3-yl]-1H-imidazol-2-yl}pyrrolidin- 1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
methyl {(2RS)-1-[(2RS)-2-{5-[6-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)[1,1'-biphenyl]-3-yl]-1H-imidazol-2-yl}pyrrolidin- 1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
Compound characteristics
| Compound ID: | H027-4123 |
| Compound Name: | methyl {(2RS)-1-[(2RS)-2-{5-[6-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)[1,1'-biphenyl]-3-yl]-1H-imidazol-2-yl}pyrrolidin- 1-yl]-3-methyl-1-oxobutan-2-yl}carbamate |
| Molecular Weight: | 820.95 |
| Molecular Formula: | C47 H48 N8 O6 |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C([C@H](c4ccccc4)NC(=O)OC)=O)[nH]3)c(c2)c2ccccc2)[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 6.3534 |
| logD: | 6.3464 |
| logSw: | -5.4341 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 138.363 |
| InChI Key: | IQVKTVMOKCCANC-MFDNGWNGSA-N |