methyl {(2RS)-1-[(2RS)-2-{5-[4-(6-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}naphthalen-2-yl)buta-1,3-diyn-1-yl]-1H-imidazol-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-{5-[4-(6-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}naphthalen-2-yl)buta-1,3-diyn-1-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl] -3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2)
methyl {(2RS)-1-[(2RS)-2-{5-[4-(6-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}naphthalen-2-yl)buta-1,3-diyn-1-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl] -3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2)
Compound characteristics
Compound ID: | H027-4049C |
Compound Name: | methyl {(2RS)-1-[(2RS)-2-{5-[4-(6-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}naphthalen-2-yl)buta-1,3-diyn-1-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl] -3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/2) |
Molecular Weight: | 833.82 |
Molecular Formula: | C42 H48 N8 O6 |
Salt: | 2HCl |
Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(C#CC#Cc2ccc3cc(ccc3c2)c2cnc([C@@H]3CCCN3C([C@H](C(C)C)NC(=O)OC)=O)[nH]2)[nH]1)=O)NC(=O)OC |
Stereo: | ABSOLUTE |
logP: | 5.6755 |
logD: | 5.6746 |
logSw: | -5.5069 |
Hydrogen bond acceptors count: | 12 |
Hydrogen bond donors count: | 4 |
Polar surface area: | 138.634 |
InChI Key: | FMZKUEQNELIRHZ-ZYADHFCISA-N |