Molecule ID: 11413522

IUPAC Name: 2-[(2R,5R)-5-butan-2-yl-3,6-dioxopiperazin-2-yl]acetamide

Description: The molecule is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929, A375 and HeLa cell lines. It has a role as a metabolite and an antineoplastic agent.

SMILES: CCC(C)[C@H]1N=C(O)[C@@H](CC(=N)O)N=C1O

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

InChI: InChI=1S/C10H17N3O3/c1-3-5(2)8-10(16)12-6(4-7(11)14)9(15)13-8/h5-6,8H,3-4H2,1-2H3,(H2,11,14)(H,12,16)(H,13,15)/t5?,6-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: -0.7