methyl {(2RS)-1-[(2RS)-2-{5-[4-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)buta-1,3-diyn-1-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
Chemical Structure Depiction of
methyl {(2RS)-1-[(2RS)-2-{5-[4-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)buta-1,3-diyn-1-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
methyl {(2RS)-1-[(2RS)-2-{5-[4-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)buta-1,3-diyn-1-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
Compound characteristics
| Compound ID: | H025-3258 |
| Compound Name: | methyl {(2RS)-1-[(2RS)-2-{5-[4-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)buta-1,3-diyn-1-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate |
| Molecular Weight: | 562.63 |
| Molecular Formula: | C28 H34 N8 O5 |
| Smiles: | CCN1C(c2c(nc(C#CC#Cc3cnc([C@@H]4CCCN4C([C@H](C(C)C)NC(=O)OC)=O)[nH]3)n2C)N(CC)C1=O)=O |
| Stereo: | ABSOLUTE |
| logP: | 3.1124 |
| logD: | 3.1118 |
| logSw: | -3.0991 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 114.262 |
| InChI Key: | WBQHQDQUYBGYEL-FPOVZHCZSA-N |