W4P

N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide

Created: 2020-09-29
Last modified:  2020-11-25

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count58
Aromatic Bond Count21
2D diagram of W4P
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Chemical Component Summary

NameN-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S})-2-[5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]benzotriazol-1-yl]-1-methylsulfanyl-ethyl]-~{N}-oxidanyl-methanamide
FormulaC23 H22 N6 O3 S
Molecular Weight462.524
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2(cc1c(n(CC(SC)N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4
SMILESCACTVS3.385CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O
SMILESOpenEye OEToolkits2.0.7CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O
Canonical SMILESCACTVS3.385 CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=O
Canonical SMILESOpenEye OEToolkits2.0.7 CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O
InChIInChI1.03 InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m0/s1
InChIKeyInChI1.03 PDKPBTURFVUWEE-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 155289166