1EF

N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide

Created:2013-01-02
Last modified:  2013-12-18

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count61
Aromatic Bond Count22
2D diagram of 1EF

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Chemical Component Summary

NameN-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
Systematic Name (OpenEye OEToolkits)4-methyl-N-[[1-[(2R)-1-naphthalen-2-yl-4-(oxidanylamino)-4-oxidanylidene-butan-2-yl]-1,2,3-triazol-4-yl]methyl]benzamide
FormulaC25 H25 N5 O3
Molecular Weight443.498
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4
SMILESCACTVS3.385Cc1ccc(cc1)C(=O)NCc2cn(nn2)[CH](CC(=O)NO)Cc3ccc4ccccc4c3
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4c3)CC(=O)NO
Canonical SMILESCACTVS3.385 Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4ccccc4c3
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c3)CC(=O)NO
InChIInChI1.03 InChI=1S/C25H25N5O3/c1-17-6-9-20(10-7-17)25(32)26-15-22-16-30(29-27-22)23(14-24(31)28-33)13-18-8-11-19-4-2-3-5-21(19)12-18/h2-12,16,23,33H,13-15H2,1H3,(H,26,32)(H,28,31)/t23-/m1/s1
InChIKeyInChI1.03 QIIHKUBWBJHTFJ-HSZRJFAPSA-N

Related Resource References

Resource NameReference
PubChem 72201005