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Cyclo(tyrosyl-tyrosyl)

PubChem CID: 192816

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Compound Synonyms 5625-40-1, Cyclo(tyrosyl-tyrosyl), 3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, 3,6-Bis(4-Hydroxybenzyl)Piperazine-2,5-Quinone, Cyclo(tyr-tyr), 3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, NSC686960, CHEBI:65048, cyclodityrosine, Dicyclotyrosine, 3,6-Bis(4-hydroxybenzyl)-2,5-piperazinedione, SCHEMBL1225724, CHEMBL2002640, DTXSID90971679, MFCD22199837, AKOS025243801, NSC-686960, AS-66867, NCI60_031337, PD036421, 3,6-di(4-hydroxybenzyl)-2,5-dioxopiperazine, A10537, 3,6-bis[(4-hydroxyphenyl)methyl]-2,5-piperazinedione, Q27104926, 2,5-Piperazinedione, 3,6-bis((4-hydroxyphenyl)methyl)-, 3,6-Bis[(4-hydroxyphenyl)methyl]-3,6-dihydropyrazine-2,5-diol
Topological Polar Surface Area 98.7
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 412.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Prediction Hob 1.0
Xlogp 2.0
Molecular Formula C18H18N2O4
Prediction Swissadme 0.0
Inchi Key NGPCLOGFGKJCBP-UHFFFAOYSA-N
Fcsp3 0.2222222222222222
Logs -3.228
Rotatable Bond Count 4.0
Logd 1.871
Compound Name Cyclo(tyrosyl-tyrosyl)
Prediction Hob Swissadme 0.0
Exact Mass 326.127
Formal Charge 0.0
Monoisotopic Mass 326.127
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 326.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.6136824
Inchi InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)
Smiles C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CC3=CC=C(C=C3)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0