Molecule ID: 15730308

IUPAC Name: 3-(3,4-dihydroxyphenyl)-N-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butyl]propanamide

Description: The molecule is a secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It is a secondary carboxamide, a member of catechols and a secondary amino compound. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid and a spermidine.

SMILES: OC(CCc1ccc(O)c(O)c1)=NCCCCNCCCN=C(O)CCc1ccc(O)c(O)c1

SELFIES: [O][C][Branch1][P][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=N][C][C][C][C][N][C][C][C][N][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]

InChI: InChI=1S/C25H35N3O6/c29-20-8-4-18(16-22(20)31)6-10-24(33)27-14-2-1-12-26-13-3-15-28-25(34)11-7-19-5-9-21(30)23(32)17-19/h4-5,8-9,16-17,26,29-32H,1-3,6-7,10-15H2,(H,27,33)(H,28,34)

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 1.9