Molecule ID: 70697848

IUPAC Name: (3S,6S)-3-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-6-methoxy-3-methylsulfanylpiperazine-2,5-dione

Description: The molecule is a member of the class of 2,5-diketopiperazines with an indole substituent. It is a microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has a role as a metabolite. It is a member of indoles, a member of 2,5-diketopiperazines, an organic sulfide and an ether.

SMILES: CO[C@]1(Cc2c[nH]c3ccccc23)N=C(O)[C@@](SC)([C@@H](C)O)N=C1O

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

InChI: InChI=1S/C17H21N3O4S/c1-10(21)17(25-3)15(23)19-16(24-2,14(22)20-17)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,18,21H,8H2,1-3H3,(H,19,23)(H,20,22)/t10-,16+,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 1.5