5RK

(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Created: 2021-07-23
Last modified:  2022-08-03

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count4
Bond Count65
Aromatic Bond Count17
2D diagram of 5RK
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Chemical Component Summary

Name(2R,3R,4R,5S)-1-[(4-{[4-(furan-2-yl)-2-methylanilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R},5~{S})-1-[[4-[[[4-(furan-2-yl)-2-methyl-phenyl]amino]methyl]phenyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
FormulaC25 H30 N2 O5
Molecular Weight438.516
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1C)c1ccco1
SMILESCACTVS3.385Cc1cc(ccc1NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)c4occc4
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4ccco4
Canonical SMILESCACTVS3.385 Cc1cc(ccc1NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)c4occc4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc(ccc1NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4ccco4
InChIInChI1.03 InChI=1S/C25H30N2O5/c1-16-11-19(23-3-2-10-32-23)8-9-20(16)26-12-17-4-6-18(7-5-17)13-27-14-22(29)25(31)24(30)21(27)15-28/h2-11,21-22,24-26,28-31H,12-15H2,1H3/t21-,22+,24-,25-/m1/s1
InChIKeyInChI1.03 KMBXDPSROWUABB-PEISPCAHSA-N

Related Resource References

Resource NameReference
PubChem 164607191