General Characteristics
| NatID | 391 |
| Common Name | N-Benzoylphenylalaninyl-N-benzoylphenylalaninate |
| Molecular Formula | C32H28N2O5 |
| Chemical Class | Carboxylic acids and derivatives > Amino acids, peptides, and analogues |
| Molecular Weight | 520.200 g/mol |
| Other names |
Representations
| Smiles | O=C(N[C@@H](Cc1ccccc1)C(=O)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 |
| Inchi | InChI=1S/C32H28N2O5/c35-29(25-17-9-3-10-18-25)33-27(21-23-13-5-1-6-14-23)31(37)39-32(38)28(22-24-15-7-2-8-16-24)34-30(36)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2,(H,33,35)(H,34,36)/t27-,28-/m0/s1 |
| Inchi Key | ZNIWDDMJHDNRAC-NSOVKSMOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.14 |
| TPSA | 101.57 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 4 |
| Heavy Atoms | 39 |
| Aromatic Carbocycles | 4 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9991 | Croton hieronymi | No | High | Catalán, C. A. N., de Heluani, C. S., Kotowicz, C., Gedris, T. E., & Herz, W. (2003). A linear sesterterpene, two squalene derivatives and two peptide derivatives from Croton hieronymi. Phytochemistry, 64(2), 625–629. https://doi.org/10.1016/s0031-9422(03)00202-4 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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