methyl [(2RS)-1-{(2RS)-2-[5-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobuta n-2-yl]carbamate--hydrogen chloride (1/2)
Chemical Structure Depiction of
methyl [(2RS)-1-{(2RS)-2-[5-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobuta n-2-yl]carbamate--hydrogen chloride (1/2)
methyl [(2RS)-1-{(2RS)-2-[5-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobuta n-2-yl]carbamate--hydrogen chloride (1/2)
Compound characteristics
| Compound ID: | H027-4021C |
| Compound Name: | methyl [(2RS)-1-{(2RS)-2-[5-(4-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobuta n-2-yl]carbamate--hydrogen chloride (1/2) |
| Molecular Weight: | 707.66 |
| Molecular Formula: | C32 H42 N8 O6 |
| Salt: | 2HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(C#CC#Cc2cnc([C@@H]3CCCN3C([C@H](C(C)C)NC(=O)OC)=O)[nH]2)[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 2.6949 |
| logD: | 2.6942 |
| logSw: | -2.7541 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 139.673 |
| InChI Key: | OTVMOYSOMXQTNP-CQJMVLFOSA-N |