methyl {(2RS)-1-[(2RS)-2-{5-[6-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl}pyrro lidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2)
Chemical Structure Depiction of
methyl {(2RS)-1-[(2RS)-2-{5-[6-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl}pyrro lidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2)
methyl {(2RS)-1-[(2RS)-2-{5-[6-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl}pyrro lidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2)
Compound characteristics
| Compound ID: | H027-4083C |
| Compound Name: | methyl {(2RS)-1-[(2RS)-2-{5-[6-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)thieno[3,2-b]thiophen-3-yl]-1H-imidazol-2-yl}pyrro lidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2) |
| Molecular Weight: | 879.89 |
| Molecular Formula: | C41 H42 N8 O6 S2 |
| Salt: | 2HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(c2csc3c(C#CC#Cc4cnc([C@@H]5CCCN5C([C@@H](c5ccccc5)NC(=O)OC)=O)[nH]4)csc23)[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 5.5179 |
| logD: | 5.5119 |
| logSw: | -5.2293 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 140.4 |
| InChI Key: | GYMZYXGTJNPMNX-ZWDYZTTJSA-N |