methyl {(2RS,3SR)-3-methoxy-1-[(2RS)-2-(5-{4-[5-(2-{(2RS)-1-[N-(methoxycarbonyl)-O-methylthreonyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)[1,1'-biphenyl]-2-yl]buta-1,3-diyn-1-yl}-1H-imidazol-2-yl)pyrrolidin -1-yl]-1-oxobutan-2-yl}carbamate
Chemical Structure Depiction of
methyl {(2RS,3SR)-3-methoxy-1-[(2RS)-2-(5-{4-[5-(2-{(2RS)-1-[N-(methoxycarbonyl)-O-methylthreonyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)[1,1'-biphenyl]-2-yl]buta-1,3-diyn-1-yl}-1H-imidazol-2-yl)pyrrolidin -1-yl]-1-oxobutan-2-yl}carbamate
methyl {(2RS,3SR)-3-methoxy-1-[(2RS)-2-(5-{4-[5-(2-{(2RS)-1-[N-(methoxycarbonyl)-O-methylthreonyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)[1,1'-biphenyl]-2-yl]buta-1,3-diyn-1-yl}-1H-imidazol-2-yl)pyrrolidin -1-yl]-1-oxobutan-2-yl}carbamate
Compound characteristics
| Compound ID: | H027-4124 |
| Compound Name: | methyl {(2RS,3SR)-3-methoxy-1-[(2RS)-2-(5-{4-[5-(2-{(2RS)-1-[N-(methoxycarbonyl)-O-methylthreonyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)[1,1'-biphenyl]-2-yl]buta-1,3-diyn-1-yl}-1H-imidazol-2-yl)pyrrolidin -1-yl]-1-oxobutan-2-yl}carbamate |
| Molecular Weight: | 818.93 |
| Molecular Formula: | C44 H50 N8 O8 |
| Smiles: | C[C@H]([C@@H](C(N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(cc2c2ccccc2)c2cnc([C@@H]3CCCN3C([C@H]([C@@H](C)OC)NC(=O)OC)=O)[nH]2)[nH]1)=O)NC(=O)OC)OC |
| Stereo: | ABSOLUTE |
| logP: | 4.5034 |
| logD: | 4.4976 |
| logSw: | -4.1449 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 153.262 |
| InChI Key: | MXGUWENFHIETAG-VRANXALZSA-N |