5EP

N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide

Created: 2015-09-16
Last modified:  2016-03-09

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count53
Aromatic Bond Count12
2D diagram of 5EP

Chemical Component Summary

NameN~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide
Systematic Name (OpenEye OEToolkits)4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3S)-3-methyl-1-(oxidanylamino)-1-oxidanylidene-pentan-2-yl]benzamide
FormulaC23 H23 N3 O3
Molecular Weight389.447
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2c(C(NC(C(CC)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
SMILESOpenEye OEToolkits1.9.2CCC(C)C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N
Canonical SMILESCACTVS3.385 CC[C@H](C)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
Canonical SMILESOpenEye OEToolkits1.9.2 CC[C@H](C)[C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N
InChIInChI1.03 InChI=1S/C23H23N3O3/c1-3-16(2)21(23(28)26-29)25-22(27)19-12-8-17(9-13-19)6-4-5-7-18-10-14-20(24)15-11-18/h8-16,21,29H,3,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,21-/m0/s1
InChIKeyInChI1.03 VXAKHKNOBREFCR-KKSFZXQISA-N

Related Resource References

Resource NameReference
PubChem 118796350