KE5

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

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

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1 entries where KE5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	12

2D diagram of KE5

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Chemical Component Summary
Name	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
Systematic Name (OpenEye OEToolkits)	(3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione
Formula	C₁₉ H₂₀ N₂ O₄
Molecular Weight	340.373
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(O)ccc1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)O
Canonical SMILES	CACTVS	3.385	Cc1cc(O)ccc1C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)O
InChI	InChI	1.03	InChI=1S/C19H20N2O4/c1-11-8-15(23)7-4-13(11)10-17-19(25)20-16(18(24)21-17)9-12-2-5-14(22)6-3-12/h2-8,16-17,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t16-,17-/m0/s1
InChIKey	InChI	1.03	OLLRPTQZHVLIEA-IRXDYDNUSA-N

Related Resource References

Resource Name	Reference
PubChem	146020563

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