methyl {(2RS)-1-[(2RS)-2-{6-[6-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}pyrrolidin-1- yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2)
Chemical Structure Depiction of
methyl {(2RS)-1-[(2RS)-2-{6-[6-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}pyrrolidin-1- yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2)
methyl {(2RS)-1-[(2RS)-2-{6-[6-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}pyrrolidin-1- yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2)
Compound characteristics
| Compound ID: | H027-4107C |
| Compound Name: | methyl {(2RS)-1-[(2RS)-2-{6-[6-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}pyrrolidin-1- yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2) |
| Molecular Weight: | 958 |
| Molecular Formula: | C47 H48 N8 O6 S2 |
| Salt: | 2HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1nc2ccc(cc2[nH]1)c1csc2c(csc12)c1ccc(cc1)c1cnc([C@@H]2CCCN2C([C@@H](c2ccccc2)NC(=O)OC)=O)[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 7.042 |
| logD: | 6.9984 |
| logSw: | -5.5027 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 138.813 |
| InChI Key: | ATOLIHZIXHZSBA-BTSKBWHGSA-N |