Summary

IMPPAT Phytochemical identifier: IMPHY006994

Phytochemical name: 2,5-Piperazinedione

Synonymous chemical names:
25-diketopiperazine

External chemical identifiers:
CID:7817, ChEMBL:CHEMBL125229, ChEBI:16535, ZINC:ZINC000001529518, FDASRS:240L69DTV7, SureChEMBL:SCHEMBL66638, MolPort-001-768-138

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Chemical structure information

SMILES:
O=C1NCC(=O)NC1

InChI:
InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)

InChIKey:
BXRNXXXXHLBUKK-UHFFFAOYSA-N

DeepSMILES:
O=CNCC=O)NC6

Functional groups:
CNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CN1

Scaffold Graph/Node level:
OC1CNC(O)CN1

Scaffold Graph level:
CC1CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids, Small peptides

NP Classifier Class: Dipeptides, Simple diketopiperazine alkaloids

NP-Likeness score: 0.673

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Chemical structure download