U8C

2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid

Created:2023-01-30
Last modified:  2023-04-26

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Chemical Details

Formal Charge0
Atom Count92
Chiral Atom Count3
Bond Count96
Aromatic Bond Count17
2D diagram of U8C
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Chemical Component Summary

Name2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
Systematic Name (OpenEye OEToolkits)2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
FormulaC37 H45 N O8 S
Molecular Weight663.82
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4sccc4)c5cccc(OCC(O)=O)c5)cc1OC
SMILESOpenEye OEToolkits2.0.7COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4cccs4)C5CCCCC5
Canonical SMILESCACTVS3.385 COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sccc4)c5cccc(OCC(O)=O)c5)cc1OC
Canonical SMILESOpenEye OEToolkits2.0.7 COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4cccs4)C5CCCCC5
InChIInChI1.06 InChI=1S/C37H45NO8S/c1-43-31-19-17-25(22-32(31)44-2)16-18-30(27-12-8-13-28(23-27)45-24-34(39)40)46-37(42)29-14-6-7-20-38(29)36(41)35(33-15-9-21-47-33)26-10-4-3-5-11-26/h8-9,12-13,15,17,19,21-23,26,29-30,35H,3-7,10-11,14,16,18,20,24H2,1-2H3,(H,39,40)/t29-,30+,35+/m0/s1
InChIKeyInChI1.06 YHWSKQSORLKYDT-CMKKOEAFSA-N

Related Resource References

Resource NameReference
PubChem 168007532