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Pyroglutamylglutamine

PubChem CID: 11010621

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Compound Synonyms PYR-GLN-OH, 109481-23-4, Pyroglutamylglutamine, ((S)-5-oxopyrrolidine-2-carbonyl)-L-glutamine, L-pyroglutamyl-L-glutamine, 5-oxo-L-prolyl-L-glutamine, (2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid, Pyro-L-glutaminyl-L-glutamine, p-Glu-Gln, 5-oxoprolylglutamine, L-p-Glu-L-Gln, SCHEMBL159687, CHEBI:88956, ILAITOFTZJRIFJ-WDSKDSINSA-N, DTXSID201310949, CS-W023157, D77942, (2S)-4-CARBAMOYL-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}BUTANOIC ACID
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 139.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCCC1
Np Classifier Class Dipeptides
Deep Smiles NC=O)CC[C@@H]C=O)O))NC=O)[C@@H]CCC=O)N5
Heavy Atom Count 18.0
Classyfire Class Carboxylic acids and derivatives
Description Constituent of the seeds of Dolichos biflorus (papadi). Pyro-L-glutaminyl-L-glutamine is found in fruits.
Scaffold Graph Node Level OC1CCCN1
Classyfire Subclass Amino acids, peptides, and analogues
Isotope Atom Count 0.0
Molecular Complexity 382.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp -2.2
Superclass Organic oxygen compounds
Subclass Carbohydrates and carbohydrate conjugates
Gsk 4 400 Rule True
Molecular Formula C10H15N3O5
Scaffold Graph Node Bond Level O=C1CCCN1
Prediction Swissadme 0.0
Inchi Key ILAITOFTZJRIFJ-WDSKDSINSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -4.531
Rotatable Bond Count 6.0
State Solid
Logd 3.819
Synonyms Pyroglutaminylglutamine, L,L-form, 5-Oxoprolylglutamine, L-p-Glu-L-GLN, L-Pyroglutamyl-L-glutamine, p-Glu-GLN, Pyroglutaminylglutamine, N2-(5-Oxoprolyl)glutamine, N2-L-Pyroglutamyl-L-glutamine, N2-(5-Oxo-L-prolyl)-L-glutamine, 5-Oxo-L-prolyl-L-glutamine, Pyro-L-glutaminyl-L-glutamine, (2s,2s)-pyroglutaminylglutamine, pyroglutamylglutamine
Esol Class Highly soluble
Functional Groups CC(=O)NC, CC(=O)O, CC(N)=O, CNC(C)=O
Compound Name Pyroglutamylglutamine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 257.101
Formal Charge 0.0
Monoisotopic Mass 257.101
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 257.24
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -0.6672251999999997
Inchi InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1
Smiles C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Amino acids and Peptides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent O-glycosyl compounds
Np Classifier Superclass Small peptides

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