methyl [(2RS)-1-{(2RS)-2-[5-(8-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}octa-1,3,5,7-tetrayn-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-(8-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}octa-1,3,5,7-tetrayn-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-(8-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}octa-1,3,5,7-tetrayn-1-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1- oxobutan-2-yl]carbamate--hydrogen chloride (1/2)
Compound characteristics
| Compound ID: | H027-4102C |
| Compound Name: | methyl [(2RS)-1-{(2RS)-2-[5-(8-{2-[(2RS)-1-{(2RS)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}octa-1,3,5,7-tetrayn-1-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1- oxobutan-2-yl]carbamate--hydrogen chloride (1/2) |
| Molecular Weight: | 755.7 |
| Molecular Formula: | C36 H42 N8 O6 |
| Salt: | 2HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(C#CC#CC#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: | 4.678 |
| logD: | 4.6774 |
| logSw: | -4.2046 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 139.673 |
| InChI Key: | KETSTBIOLZWUOF-KRCBVYEFSA-N |