7U7

6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

Created: 2016-12-06
Last modified:  2017-03-22

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count65
Aromatic Bond Count17
2D diagram of 7U7
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Chemical Component Summary

Name6-[2-({cyclopropyl[4-(furan-2-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Systematic Name (OpenEye OEToolkits)6-[2-[[cyclopropyl-[4-(furan-2-yl)phenyl]carbonyl-amino]methyl]phenoxy]hexanoic acid
FormulaC27 H29 N O5
Molecular Weight447.523
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4c(CN(C1CC1)C(c3ccc(c2occc2)cc3)=O)c(OCCCCCC(O)=O)ccc4
SMILESCACTVS3.385OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4occc4
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4occc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccco4)OCCCCCC(=O)O
InChIInChI1.03 InChI=1S/C27H29NO5/c29-26(30)10-2-1-5-17-32-25-8-4-3-7-22(25)19-28(23-15-16-23)27(31)21-13-11-20(12-14-21)24-9-6-18-33-24/h3-4,6-9,11-14,18,23H,1-2,5,10,15-17,19H2,(H,29,30)
InChIKeyInChI1.03 CQKNIDGIDMCYLZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4217067
PubChem 86281822
ChEMBL CHEMBL4217067