General Characteristics
2D structure
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