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SARS-CoV-2 Mpro-IN-32

CAT: 0013-GTR19239589-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239589-01Size:50 mg
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Description
SARS-CoV-2 Mpro-IN-32 is a potent and selective inhibitor of the SARS-CoV-2 main protease (Mpro), demonstrating an IC50 of 230 nM. It effectively suppresses the replication of multiple SARS-CoV-2 variants in vitro, making it a valuable chemical probe for antiviral research and drug discovery efforts.
CAS Number
2961016-95-3
Field of Research
Infectious Disease & Virology
Smiles
C (C (N[C@@H] (C[C@H]1C (=O) NCC1) C (COC (=O) C2=C (Cl) C=CC=C2Cl) =O) =O) N3C=4C (OC[C@H] (NC (OCC5=CC=CC=C5) =O) C3=O) =CC=CC4
Molecular Formula
C34H32Cl2N4O9
Molecular Weight
711.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SARS-CoV-2 Mpro-IN-32
CAS Number2961016-95-3
PubChem CID172652650
IUPAC Name[(3S)-2-oxo-3-[[2-[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1,5-benzoxazepin-5-yl]acetyl]amino]-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dichlorobenzoate
Molecular FormulaC34H32Cl2N4O9
Molecular Weight711.5
XLogP4
Topological Polar Surface Area169
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count49
Formal Charge0
Complexity1210
SMILES
C1CNC(=O)[C@@H]1C[C@@H](C(=O)COC(=O)C2=C(C=CC=C2Cl)Cl)NC(=O)CN3C4=CC=CC=C4OC[C@@H](C3=O)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C34H32Cl2N4O9/c35-22-9-6-10-23(36)30(22)33(45)48-19-27(41)24(15-21-13-14-37-31(21)43)38-29(42)16-40-26-11-4-5-12-28(26)47-18-25(32(40)44)39-34(46)49-17-20-7-2-1-3-8-20/h1-12,21,24-25H,13-19H2,(H,37,43)(H,38,42)(H,39,46)/t21-,24-,25-/m0/s1
InChIKey
MCPZPZYQLAPBPU-TUSQITKMSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2 Mpro-IN-32
CAS: 2961016-95-3
CID: 172652650
Formula: C34H32Cl2N4O9
MW: 711.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight711.5
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass710.1546340
Monoisotopic Mass710.1546340
Topological Polar Surface Area169 Ų
Heavy Atom Count49
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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