HuagongsheHuagongshe Chemistry Print Report · For research reference only
N-alpha-benzoyl-(delta-(7-nitrobenz-2-oxa-1,3-diazol-4-yl))ornithinyl-alanyl-tryptophyl-phenylalanyl-prolyl-prolyl-norleucinamide
N-alpha-benzoyl-(delta-(7-nitrobenz-2-oxa-1,3-diazol-4-yl))ornithinyl-alanyl-tryptophyl-phenylalanyl-prolyl-prolyl-norleucinamide · L-Norleucinamide, N2-benzoyl-N5-(7-nitro-2,1,3-benzoxadiazol-4-yl)-L-ornithyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl- (9CI)
Identifiers & Physical Properties
| CAS No. | 157610-44-1 |
|---|---|
| Molecular formula | C57H67N13O11 |
| Average molar mass | 1,110.2 g/mol |
| Monoisotopic mass | 1,109.5083 g/mol |
| SMILES | CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O |
| InChIKey | HYKCXAOAAIQPOE-AWSLGLKCSA-N |
| PubChem CID | 190884 |
| ChEMBL | CHEMBL3360197 |
Chemical & Physical Properties
| XLogP | 5.5 |
|---|---|
| Topological polar surface area | 342 |
| Hydrogen bond donors | 8 |
| Hydrogen bond acceptors | 14 |
| Rotatable bonds | 25 |
| Heavy atoms | 81 |
| Formal charge | 0 |
| Complexity | 2,190 |
| Density | 1.359±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 13.196±0.46(predicted) |