Molecule ID: 107864

IUPAC Name: (3S,6R,9S,12R)-6,9-dimethyl-3-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

Description: The molecule is a homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite, a phytotoxin and an antineoplastic agent. It is a homodetic cyclic peptide and a tetrapeptide.

SMILES: C[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)C2CO2)N=C(O)[C@@H](C)N=C1O

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

InChI: InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17?/m0/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: -0.1