SARS-CoV-2-IN-1

Category	SARS-CoV
CAS	2412965-59-2

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Synonyms	MPro 13b;SARS-CoV-2-IN-1;2412965-59-2;tert-Butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate;Mpro inhibitor 13b;Mpro inhibitor 13b-K;alpha-ketoamide inhibitor 13b;CHEMBL5075209;SCHEMBL24208667;GTPL13382;BDBM420295;GLXC-26335;13b-K ((S,S,S)-diastereomer);SARS-CoV-2 Mpro inhibitor 13b-K;AKOS040737455;HY-135860;CS-0115031;tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxopyridin-3-yl]carbamate;
IUPAC Name	tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxopyridin-3-yl]carbamate
Molecular Weight	327.4
Molecular Formula	C17H13NO2S2
Canonical SMILES	C=CCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC=CC=C3)/SC1=S
InChI	InChI=1S/C31H39N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-/m0/s1
InChIKey	NLVRHQFXQFSBQK-XWGVYQGASA-N
Appearance	Solid