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SARS-CoV-2 Mpro-IN-32

CAT: 0931-T201191-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T201191-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2961016-95-3
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
SARS-CoV-2 Mpro-IN-32 (Compound 1) is a selective inhibitor of SARS-CoV-2 MPro with an IC50 value of 230 nM. In vitro, it also inhibits the replication of various SARS-CoV-2 variants.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

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HY-168600SARS-CoV-2 Mpro-IN-32
MBS5814922SARS-CoV MPro-IN-2
BUP09212-01SARS-CoV-2 Mpro-IN-2
HY-163211-01SARS-CoV-2 Mpro-IN-14
HY-161722SARS-CoV-2 Mpro-IN-21
HY-144464SARS-CoV-2 Mpro-IN-1
HY-163742SARS-CoV-2 Mpro-IN-22
HY-176211SARS-CoV-2 Mpro-IN-45
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