BE4

(2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE

Created:2004-08-10
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count8
Bond Count93
Aromatic Bond Count24
2D diagram of BE4
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Chemical Component Summary

Name(2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE
SynonymsINHIBITOR BEA403
Systematic Name (OpenEye OEToolkits)(2R,3R,4R,5R)-2,5-bis[(2,4-difluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide
FormulaC38 H36 F4 N2 O8
Molecular Weight724.695
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1ccc(c(F)c1)COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4ccc(F)cc4F)C(=O)NC6c5ccccc5CC6O
SMILESCACTVS3.341O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccc(F)cc3F)[CH](O)[CH](O)[CH](OCc4ccc(F)cc4F)C(=O)N[CH]5[CH](O)Cc6ccccc56
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5ccc(cc5F)F)O)O)OCc6ccc(cc6F)F)O
Canonical SMILESCACTVS3.341 O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccc(F)cc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccc(F)cc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3c4ccccc4C[C@H]3O)OCc5ccc(cc5F)F)O)O)OCc6ccc(cc6F)F)O
InChIInChI1.03 InChI=1S/C38H36F4N2O8/c39-23-11-9-21(27(41)15-23)17-51-35(37(49)43-31-25-7-3-1-5-19(25)13-29(31)45)33(47)34(48)36(52-18-22-10-12-24(40)16-28(22)42)38(50)44-32-26-8-4-2-6-20(26)14-30(32)46/h1-12,15-16,29-36,45-48H,13-14,17-18H2,(H,43,49)(H,44,50)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyInChI1.03 YVNITSOLRPDTNX-JQFCFGFHSA-N

Related Resource References

Resource NameReference
PubChem 449115