WU2

(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

Created: 2023-05-18
Last modified:  2024-05-15

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count1
Bond Count79
Aromatic Bond Count17
2D diagram of WU2
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Chemical Component Summary

Name(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[5-~{tert}-butyl-2-[(3~{S})-hexan-3-yl]oxy-phenyl]-1-(2,4-dimethoxy-5-methyl-phenyl)-5-methyl-1,2,3-triazole-4-carboxamide
FormulaC29 H40 N4 O4
Molecular Weight508.652
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(C)c(cc3OC)OC)c2C)c(OC(CC)CCC)cc1
SMILESCACTVS3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)c(OC)cc3OC)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C
Canonical SMILESCACTVS3.385 CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)c(OC)cc3OC)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C
InChIInChI1.06 InChI=1S/C29H40N4O4/c1-10-12-21(11-2)37-24-14-13-20(29(5,6)7)16-22(24)30-28(34)27-19(4)33(32-31-27)23-15-18(3)25(35-8)17-26(23)36-9/h13-17,21H,10-12H2,1-9H3,(H,30,34)/t21-/m0/s1
InChIKeyInChI1.06 VDHSAAKREKQAEL-NRFANRHFSA-N

Related Resource References

Resource NameReference
PubChem 169248098