(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

C20H22N2O4 — CID 146035899

IUPAC(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESCc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O
InChIInChI=1S/C20H22N2O4/c1-11-7-14(8-12(2)18(11)24)10-17-20(26)21-16(19(25)22-17)9-13-3-5-15(23)6-4-13/h3-8,16-17,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1
InChIKeyUCEYENNEMBTPOB-IRXDYDNUSA-N
MW354.41 g/mol
LogP1.48
Rot. Bonds4

About (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 146035899) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
PubChem CID146035899
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILESCc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O
InChIInChI=1S/C20H22N2O4/c1-11-7-14(8-12(2)18(11)24)10-17-20(26)21-16(19(25)22-17)9-13-3-5-15(23)6-4-13/h3-8,16-17,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1
InChIKeyUCEYENNEMBTPOB-IRXDYDNUSA-N
XLogP1.48
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511
(3S,6S)-3-[(3-chloro-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146020570
(3S,6S)-3-[(3-bromo-4-hydroxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146020569
(3S,6S)-3-[(4-hydroxy-3-iodophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146020567
3-[(4-hydroxyphenyl)methyl]-8-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 79294046
(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101086473
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
4-[[4-[(4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]-2,6-dimethylphenol
CID 88656560

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione (CID 146035899) is (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O.
What is the InChIKey of (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is UCEYENNEMBTPOB-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-11-7-14(8-12(2)18(11)24)10-17-20(26)21-16(19(25)22-17)9-13-3-5-15(23)6-4-13/h3-8,16-17,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1.
What are the key properties of (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 354.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 146035899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).