methyl {(2S)-3-methyl-1-oxo-1-[(2S)-2-{5-[4-(4-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]butan-2-yl}carbamate--hydrogen chloride (1/3)
Chemical Structure Depiction of
methyl {(2S)-3-methyl-1-oxo-1-[(2S)-2-{5-[4-(4-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]butan-2-yl}carbamate--hydrogen chloride (1/3)
methyl {(2S)-3-methyl-1-oxo-1-[(2S)-2-{5-[4-(4-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]butan-2-yl}carbamate--hydrogen chloride (1/3)
Compound characteristics
| Compound ID: | H027-4035C |
| Compound Name: | methyl {(2S)-3-methyl-1-oxo-1-[(2S)-2-{5-[4-(4-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}buta-1,3-diyn-1-yl)phenyl]-1H-imidazol-2-yl}pyrrolidin-1-yl]butan-2-yl}carbamate--hydrogen chloride (1/3) |
| Molecular Weight: | 663.05 |
| Molecular Formula: | C31 H35 N7 O3 |
| Salt: | 3HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4)[nH]3)cc2)[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 2.6613 |
| logD: | 2.6194 |
| logSw: | -2.8056 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 102.059 |
| InChI Key: | HPUBQEWUGQATIE-URORMMCBSA-N |