Molecule ID: 119081

IUPAC Name: 4-[(2S,3R)-3-(3,5-dioxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione

Description: The molecule is an N-alkylpiperazine that is butane which is substituted by a 3,5-dioxopiperazin-1-yl group at positions 2 and 3. The meso isomer. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer and an antineoplastic agent.

SMILES: C[C@H]([C@H](C)N1CC(=O)N=C(O)C1)N1CC(=O)N=C(O)C1

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

InChI: InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/t7-,8+

Molecular Properties:
- Polar Surface Area: 98.8 Ų
- LogP: -1.0