methyl {(2RS)-1-[(2RS)-2-{5-[4-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-y l}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/4)
Chemical Structure Depiction of
methyl {(2RS)-1-[(2RS)-2-{5-[4-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-y l}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/4)
methyl {(2RS)-1-[(2RS)-2-{5-[4-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-y l}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/4)
Compound characteristics
| Compound ID: | H027-4074C |
| Compound Name: | methyl {(2RS)-1-[(2RS)-2-{5-[4-(4-{2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)-3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-y l}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate--hydrogen chloride (1/4) |
| Molecular Weight: | 988.84 |
| Molecular Formula: | C46 H54 N10 O6 |
| Salt: | 4HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C([C@@H](c4ccccc4)NC(=O)OC)=O)[nH]3)c(c2)N2CCN(C)CC2)[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 4.4807 |
| logD: | 4.2099 |
| logSw: | -4.1658 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 145.263 |
| InChI Key: | PRCIQEKCCJGHBT-BZQWFQNLSA-N |