SARS-CoV-2-IN-11

Category	SARS-CoV
CAS	2722635-28-9
Description	SARS-CoV-2 3C-like protease (3CLpro), an enzyme essential for viral replication. SARS-CoV-2-IN-11 may be a potent and nontoxic inhibitor of SARS-CoV-2 3CL protease.

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Synonyms	SARS-CoV-2-IN-11\|GTPL11834\|compound 15c [PMID: 34865476]\|HY-145277\|CS-0370864\|(4,4-difluorocyclohexyl)(phenyl)methyl N-[(1S)-1-{[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-[(sodiooxy)sulfonyl]propan-2-yl]carbamoyl}-3-methylbutyl]carbamate
IUPAC Name	sodium;(2S)-2-[[(2S)-2-[[(4,4-difluorocyclohexyl)-phenylmethoxy]carbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
Molecular Weight	625.66
Molecular Formula	C27H38F2N3NaO8S
Canonical SMILES	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)[O-])NC(=O)OC(C2CCC(CC2)(F)F)C3=CC=CC=C3.[Na+]
InChI	InChI=1S/C27H39F2N3O8S.Na/c1-16(2)14-20(24(34)31-21(25(35)41(37,38)39)15-19-10-13-30-23(19)33)32-26(36)40-22(17-6-4-3-5-7-17)18-8-11-27(28,29)12-9-18;/h3-7,16,18-22,25,35H,8-15H2,1-2H3,(H,30,33)(H,31,34)(H,32,36)(H,37,38,39);/q;+1/p-1/t19-,20-,21-,22?,25?;/m0./s1
InChIKey	DVWOYOSIEJRHKW-UIRZNSHLSA-M
Purity	≥98% (HPLC)
Solubility	In vitro: 10 mM in DMSO
Appearance	Solid powder
Storage	Store at -20°C
Complexity	1010
Exact Mass	625.22453696
Target	SARS-CoV-2 3C-like proteas