Molecule ID: 9929833

IUPAC Name: (3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Description: The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It has a role as a breast cancer resistance protein inhibitor. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F.

SMILES: COc1ccc2c(C[C@@H]3N=C(O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1

SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][NH1][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 74.4 Ų
- LogP: 3.4