methyl {(2RS)-1-[(2RS)-2-(5-{[4-({2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}ethynyl)-1-methyl-2-phenyl-1H-benzimidazol-7-yl]ethynyl}-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-({2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}ethynyl)-1-methyl-2-phenyl-1H-benzimidazol-7-yl]ethynyl}-1H-imidazol-2 -yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
methyl {(2RS)-1-[(2RS)-2-(5-{[4-({2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}ethynyl)-1-methyl-2-phenyl-1H-benzimidazol-7-yl]ethynyl}-1H-imidazol-2 -yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
Compound characteristics
| Compound ID: | H027-4098C |
| Compound Name: | methyl {(2RS)-1-[(2RS)-2-(5-{[4-({2-[(2RS)-1-{(2SR)-2-[(methoxycarbonyl)amino]-2-phenylethanoyl}pyrrolidin-2-yl]-1H-imidazol-5-yl}ethynyl)-1-methyl-2-phenyl-1H-benzimidazol-7-yl]ethynyl}-1H-imidazol-2 -yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate |
| Molecular Weight: | 984.39 |
| Molecular Formula: | C49 H50 N10 O6 |
| Salt: | 3HCl |
| Smiles: | CC(C)[C@@H](C(N1CCC[C@H]1c1ncc(C#Cc2ccc(C#Cc3cnc([C@@H]4CCCN4C([C@@H](c4ccccc4)NC(=O)OC)=O)[nH]3)c3c2n(C)c(c2ccccc2)n3)[nH]1)=O)NC(=O)OC |
| Stereo: | ABSOLUTE |
| logP: | 5.7265 |
| logD: | 5.7251 |
| logSw: | -5.39 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 150.415 |
| InChI Key: | MVRUKCFUTDHQRO-YUFCBENQSA-N |