Q68

~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide

Created: 2020-05-21
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count5
Bond Count61
Aromatic Bond Count5
2D diagram of Q68
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Chemical Component Summary

Name~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide
FormulaC18 H33 N5 O4
Molecular Weight383.486
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1Cn2cc(CNC(C)=O)nn2
SMILESOpenEye OEToolkits2.0.7CCCCCCNC1CC(C(C(C1Cn2cc(nn2)CNC(=O)C)O)O)O
Canonical SMILESCACTVS3.385 CCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1Cn2cc(CNC(C)=O)nn2
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1Cn2cc(nn2)CNC(=O)C)O)O)O
InChIInChI1.03 InChI=1S/C18H33N5O4/c1-3-4-5-6-7-19-15-8-16(25)18(27)17(26)14(15)11-23-10-13(21-22-23)9-20-12(2)24/h10,14-19,25-27H,3-9,11H2,1-2H3,(H,20,24)/t14-,15-,16-,17+,18+/m0/s1
InChIKeyInChI1.03 PGXKEXXUFBMCHO-NNPSNHGLSA-N

Related Resource References

Resource NameReference
PubChem 156022750