NW5

2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid

Created: 2019-12-20
Last modified:  2020-07-08

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count62
Aromatic Bond Count18
2D diagram of NW5
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Chemical Component Summary

Name2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid
Systematic Name (OpenEye OEToolkits)2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid
FormulaC27 H26 N2 O4
Molecular Weight442.506
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[CH](N)c4c3
SMILESOpenEye OEToolkits2.0.7CC(C)(C#N)c1cc(cc(c1)c2ccc3c(c2)C(CO3)N)COc4ccccc4CC(=O)O
Canonical SMILESCACTVS3.385 CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[C@@H](N)c4c3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C#N)c1cc(cc(c1)c2ccc3c(c2)[C@@H](CO3)N)COc4ccccc4CC(=O)O
InChIInChI1.03 InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyInChI1.03 SRKDCGUSWAONMJ-HSZRJFAPSA-N

Related Resource References

Resource NameReference
PubChem 146673503