methyl [(2RS)-1-{(2RS)-2-[6-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-benzimidazol-6-yl}buta-1,3-diyn-1-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-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-benzimidazol-6-yl}buta-1,3-diyn-1-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-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-benzimidazol-6-yl}buta-1,3-diyn-1-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1 -oxobutan-2-yl]carbamate--hydrogen chloride (1/2)
Compound characteristics
| Compound ID: | H027-4047C |
| Compound Name: | methyl [(2RS)-1-{(2RS)-2-[6-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-benzimidazol-6-yl}buta-1,3-diyn-1-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1 -oxobutan-2-yl]carbamate--hydrogen chloride (1/2) |
| Molecular Weight: | 807.78 |
| Molecular Formula: | C40 H46 N8 O6 |
| Salt: | 2HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1nc2ccc(C#CC#Cc3ccc4c(c3)[nH]c([C@@H]3CCCN3C([C@H](C(C)C)NC(=O)OC)=O)n4)cc2[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 5.6767 |
| logD: | 5.6759 |
| logSw: | -5.3475 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 137.042 |
| InChI Key: | SPFBAWYDUAFBIM-CUPIEXAXSA-N |