Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018178

Phytochemical name: 3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Synonymous chemical names:
3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

External chemical identifiers:
CID:CID_102892, Molport-001-739-374

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Chemical structure information

SMILES:
CC(CC1NC(=O)C2N(C1=O)CCC2)C

InChI:
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)

InChIKey:
SZJNCZMRZAUNQT-UHFFFAOYSA-N

DeepSMILES:
CCCCNC=O)CNC6=O))CCC5)))))))))C

Functional groups:
CNC(=O)C, CC(=O)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NCC(=O)N2CCCC12

Scaffold Graph/Node level:
OC1NCC(O)N2CCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCC12

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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: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Dipeptides

NP-Likeness score: 1.042

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Chemical structure download