BEH

2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAMIDE (2-HYDROXY-INDAN-1-YL)-AMIDE

Created:1999-10-05
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count6
Bond Count87
Aromatic Bond Count24
2D diagram of BEH
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Chemical Component Summary

Name2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAMIDE (2-HYDROXY-INDAN-1-YL)-AMIDE
SynonymsINHIBITOR BEA435
Systematic Name (OpenEye OEToolkits)(2R,3R,4R,5R)-3,4-dihydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(phenylmethoxy)-N'-(phenylmethyl)hexanediamide
FormulaC36 H38 N2 O7
Molecular Weight610.696
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NCc1ccccc1)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O
SMILESCACTVS3.341O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)NCc5ccccc5
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CNC(=O)C(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)OCc5ccccc5
Canonical SMILESCACTVS3.341 O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)NCc5ccccc5
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)CNC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)OCc5ccccc5
InChIInChI1.03 InChI=1S/C36H38N2O7/c39-29-20-27-18-10-11-19-28(27)30(29)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29-,30+,31-,32-,33-,34-/m1/s1
InChIKeyInChI1.03 KMCYORONTQQGJB-VQEIZDKSSA-N

Related Resource References

Resource NameReference
PubChem 444973