Molecule ID: 45485025

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

Description: The molecule is a member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has a role as a metabolite and an adrenergic antagonist. It is a member of benzofurans, a member of guanidines, a member of phenols, a dicarboxylic acid diamide and an aromatic ether. It derives from a p-coumaroylagmatine.

SMILES: N=C(N)NCCCCN=C(O)/C=C/c1ccc2c(c1)[C@H](C(O)=NCCCCNC(=N)N)[C@@H](c1ccc(O)cc1)O2

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

InChI: InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: 0.1