HuagongsheHuagongshe Chemistry Print Report · For research reference only
N-alpha-benzoyl-(epsilon-(7-nitrobenz-2-oxa-1,3-diazol-4-yl))lysyl-alanyl-tryptophyl-phenylalanyl-prolyl-prolyl-norleucinamide
N-alpha-benzoyl-(epsilon-(7-nitrobenz-2-oxa-1,3-diazol-4-yl))lysyl-alanyl-tryptophyl-phenylalanyl-prolyl-prolyl-norleucinamide · L-Norleucinamide, N2-benzoyl-N6-(7-nitro-2,1,3-benzoxadiazol-4-yl)-L-lysyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl- (9CI)
Identifiers & Physical Properties
| CAS No. | 157610-41-8 |
|---|---|
| Molecular formula | C58H69N13O11 |
| Average molar mass | 1,124.2 g/mol |
| Monoisotopic mass | 1,123.52395007 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](CCCCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O |
| InChIKey | QPHVEJJSCPWZEE-DCOIRBKVSA-N |
| PubChem CID | 190883 |
Chemical & Physical Properties
| XLogP | 5.8 |
|---|---|
| Topological polar surface area | 342 |
| Hydrogen bond donors | 8 |
| Hydrogen bond acceptors | 14 |
| Rotatable bonds | 26 |
| Heavy atoms | 82 |
| Formal charge | 0 |
| Complexity | 2,210 |
| Density | 1.348±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 13.25±0.46(Predicted) |