Molecule ID: 121875

IUPAC Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Description: The molecule is a homodetic cyclic tetrapeptide constructed from L-phenylalanyl (x2), D-pipecolinyl and L-2-amino-8-oxo-9,10-epoxydecanoyl residues. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and a fungal metabolite. It is a homodetic cyclic peptide, an epoxide and a ketone.

SMILES: O=C(CCCCC[C@@H]1N=C(O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C1O)[C@@H]1CO1

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

InChI: InChI=1S/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 3.4