CHEBI:149915 - Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
ChEBI ID CHEBI:149915
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C21H30FN3O5
Net Charge 0
Average Mass 423.485
Monoisotopic Mass 423.21695
InChI InChI=1S/C21H30FN3O5/c1-14(2)19(24-21(29)30-13-15-8-6-5-7-9-15)20(28)23-16(17(26)12-22)10-11-18(27)25(3)4/h5-9,14,16,19H,10-13H2,1-4H3,(H,23,28)(H,24,29)/t16?,19-/m0/s1
InChIKey CAZMERAZKBCKSZ-CVMIBEPCSA-N
SMILES C=1C=CC(COC(N[C@H](C(NC(C(=O)CF)CCC(N(C)C)=O)=O)C(C)C)=O)=CC1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): anticoronaviral agent
Any antiviral agent which inhibits the activity of coronaviruses.
(via Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CHEBI:149915) has role anticoronaviral agent (CHEBI:149553)
Benzyl N-[(2S)-1-[[6-(dimethylamino)-1-fluoro-2,6-dioxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CHEBI:149915) is a peptide (CHEBI:16670)
General Comment
2020-05-22 anti-coronaviral activity data of this compound obtained from ChEMBL