7UG

6-[2-({benzyl[4-(thiophen-3-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 Count68
Chiral Atom Count0
Bond Count71
Aromatic Bond Count23
2D diagram of 7UG
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Chemical Component Summary

Name6-[2-({benzyl[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
Systematic Name (OpenEye OEToolkits)6-[2-[[(phenylmethyl)-(4-thiophen-3-ylphenyl)carbonyl-amino]methyl]phenoxy]hexanoic acid
FormulaC31 H31 N O4 S
Molecular Weight513.647
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c4c(CN(Cc1ccccc1)C(c3ccc(c2cscc2)cc3)=O)c(ccc4)OCCCCCC(=O)O
SMILESCACTVS3.385OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccsc4
Canonical SMILESCACTVS3.385 OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccsc4
InChIInChI1.03 InChI=1S/C31H31NO4S/c33-30(34)13-5-2-8-19-36-29-12-7-6-11-27(29)22-32(21-24-9-3-1-4-10-24)31(35)26-16-14-25(15-17-26)28-18-20-37-23-28/h1,3-4,6-7,9-12,14-18,20,23H,2,5,8,13,19,21-22H2,(H,33,34)
InChIKeyInChI1.03 LCUAKWMXLAJBQD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 86281955