KEB

(3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

Created:	2019-05-15
Last modified:	2020-04-22

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	50
Aromatic Bond Count	12

2D diagram of KEB

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Chemical Component Summary
Name	(3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Systematic Name (OpenEye OEToolkits)	(3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Formula	C₂₀ H₂₂ N₂ O₄
Molecular Weight	354.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc(C)c1O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1O)C)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
Canonical SMILES	CACTVS	3.385	Cc1cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc(C)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1O)C)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	UCEYENNEMBTPOB-IRXDYDNUSA-N

Related Resource References

Resource Name	Reference
PubChem	146035899

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.