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CHEBI:149693 - N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide

Default Structure
ChEBI IDCHEBI:149693
ChEBI NameN-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide
Stars
ASCII NameN-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide
DefinitionA member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4.
Last Modified11 May 2020
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC23H23N5O2S
Net Charge0
Average Mass433.537
Monoisotopic Mass433.15725
SMILESCC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H23N5O2S/c1-16(2)23(30)24-18-7-9-19(10-8-18)27(13-17-11-12-31-15-17)22(29)14-28-21-6-4-3-5-20(21)25-26-28/h3-12,15-16H,13-14H2,1-2H3,(H,24,30)
InChIKeyLTKZCHKSOAHTRI-UHFFFAOYSA-N
Roles Classification
Biological Roles:
EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor  An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69).
anticoronaviral agent  Any antiviral agent which inhibits the activity of coronaviruses.
ChEBI Ontology
Outgoing Relation(s)
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide (CHEBI:149693) has role anticoronaviral agent (CHEBI:149553)
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide (CHEBI:149693) has role EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor (CHEBI:147285)
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide (CHEBI:149693) is a benzotriazoles (CHEBI:48912)
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide (CHEBI:149693) is a dicarboxylic acid diamide (CHEBI:35779)
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide (CHEBI:149693) is a secondary carboxamide (CHEBI:140325)
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide (CHEBI:149693) is a tertiary carboxamide (CHEBI:140326)
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide (CHEBI:149693) is a thiophenes (CHEBI:26961)
IUPAC Name 
N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}-2-methylpropanamide
Citations