methyl {(2RS)-1-[(2RS)-2-{5-[7-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)-1-methyl-2-phenyl-1H-benzimidazol-4-yl]-1H-imidazol-2-yl}pyrr olidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/3)
Chemical Structure Depiction of
methyl {(2RS)-1-[(2RS)-2-{5-[7-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)-1-methyl-2-phenyl-1H-benzimidazol-4-yl]-1H-imidazol-2-yl}pyrr olidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/3)
methyl {(2RS)-1-[(2RS)-2-{5-[7-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)-1-methyl-2-phenyl-1H-benzimidazol-4-yl]-1H-imidazol-2-yl}pyrr olidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/3)
Compound characteristics
| Compound ID: | H027-4094C |
| Compound Name: | methyl {(2RS)-1-[(2RS)-2-{5-[7-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)-1-methyl-2-phenyl-1H-benzimidazol-4-yl]-1H-imidazol-2-yl}pyrr olidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/3) |
| Molecular Weight: | 1012.44 |
| Molecular Formula: | C51 H54 N10 O6 |
| Salt: | 3HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(c2ccc(c3ccc(cc3)c3cnc([C@@H]4CCCN4C([C@@H](c4ccccc4)NC(=O)OC)=O)[nH]3)c3c2nc(c2ccccc2)n3C)[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 6.0408 |
| logD: | 5.9972 |
| logSw: | -5.4592 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 149.153 |
| InChI Key: | AKSYNEQQVAUZJF-QSJDGAHRSA-N |