Molecule ID: 72193633

IUPAC Name: (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Description: The molecule is a member of the class of benzofurans that is a heterodimer of feruloylagmatine and para-coumarylagmatine where the former's hydroxy group has reacted across the latter's ethene double bond resulting in oxidative coupling to form a furan ring. It has a role as a metabolite. It is a member of guanidines, a member of benzofurans, a dicarboxylic acid diamide, a member of phenols and an aromatic ether. It derives from a feruloylagmatine and a p-coumaroylagmatine.

SMILES: COc1cc(/C=C/C(O)=NCCCCNC(=N)N)cc2c1O[C@H](c1ccc(O)cc1)[C@H]2C(O)=NCCCCNC(=N)N

SELFIES: [C][O][C][=C][C][Branch2][Ring1][C][/C][=C][/C][Branch1][C][O][=N][C][C][C][C][N][C][=Branch1][C][=N][N][=C][C][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][N][C][Branch1][C][O][=N][C][C][C][C][N][C][=Branch1][C][=N][N]

InChI: InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: 0.1