Mpro inhibitor N3 hemihydrate

Category	SARS-CoV
Description	Mpro inhibitor N3 hemihydrate is a potent SARS-CoV-2 Mpro inhibitor with an EC50 of 16.77 μM for SARS-CoV-2. It specifically inhibits Mpro in a variety of coronaviruses, including SARS-CoV and MERS-CoV. It inhibits HCoV-229E, FIPV and MHV-A59 with individual IC50 of 4.0, 8.8, and 2.7 μM, respectively.

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Synonyms	L-Leucinamide, N-[(5-methyl-3-isoxazolyl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-oxo-1-[[(3S)-2-oxo-3-pyrrolidinyl]methyl]-4-(phenylmethoxy)-2-buten-1-yl]-, hemihydrate; (3S,6S,9S,12S,E)-Benzyl 9-isobutyl-6-isopropyl-3-methyl-1-(5-methylisoxazol-3-yl)-1,4,7,10-tetraoxo-12-(((S)-2-oxopyrrolidin-3-yl)methyl)-2,5,8,11-tetraazapentadec-13-en-15-oate hemihydrate; N-[(5-Methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide hydrate (2:1)
IUPAC Name	benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;hemihydrate
Molecular Weight	698.81
Molecular Formula	C35H50N6O9
Canonical SMILES	O=C([C@H](CC(C)C)NC([C@H](C(C)C)NC([C@H](C)NC(C1=NOC(C)=C1)=O)=O)=O)N[C@H](/C=C/C(OCC2=CC=CC=C2)=O)C[C@H](CCN3)C3=O.[1/2].O
Purity	≥98%
Solubility	Soluble in DMSO
Appearance	Solid
Storage	0