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SARS-CoV-2 3CLpro-IN-32

CAT: 0013-GTR19257548-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19257548-01Size:10 mg
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Description
SARS-CoV-2 3CLpro-IN-32 (compound B16) is a potent inhibitor of the SARS-CoV-2 3CLpro enzyme, with an IC50 of 0.109 μM. It also demonstrates antiviral activity against the coronavirus HCoV-OC43, with an EC50 of 1.99 μM.
CAS Number
3061799-58-1
Field of Research
Infectious Disease & Virology
Smiles
[C@@H] (C[C@H]1C (=O) NCC1) (NC ([C@H] (CC2CCCCC2) NC (C=CC3=CC=CC=C3) =O) =O) C (SSCC4=CC=CS4) =O
Molecular Formula
C30H37N3O4S3
Molecular Weight
599.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S-(thiophen-2-ylmethylsulfanyl) (2S)-2-[[(2S)-3-cyclohexyl-2-(3-phenylprop-2-enoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioate
CAS Number3061799-58-1
PubChem CID177823006
IUPAC NameS-(thiophen-2-ylmethylsulfanyl) (2S)-2-[[(2S)-3-cyclohexyl-2-(3-phenylprop-2-enoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioate
Molecular FormulaC30H37N3O4S3
Molecular Weight599.8
XLogP5.6
Topological Polar Surface Area183
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count40
Formal Charge0
Complexity889
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)SSCC3=CC=CS3)NC(=O)C=CC4=CC=CC=C4
InChI
InChI=1S/C30H37N3O4S3/c34-27(14-13-21-8-3-1-4-9-21)32-25(18-22-10-5-2-6-11-22)29(36)33-26(19-23-15-16-31-28(23)35)30(37)40-39-20-24-12-7-17-38-24/h1,3-4,7-9,12-14,17,22-23,25-26H,2,5-6,10-11,15-16,18-20H2,(H,31,35)(H,32,34)(H,33,36)/t23-,25-,26-/m0/s1
InChIKey
MTGAPDARMZMRSF-RNXOBYDBSA-N
Chemical Structure
2D Structure
2D structure of S-(thiophen-2-ylmethylsulfanyl) (2S)-2-[[(2S)-3-cyclohexyl-2-(3-phenylprop-2-enoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioate
CAS: 3061799-58-1
CID: 177823006
Formula: C30H37N3O4S3
MW: 599.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.8
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass599.19462019
Monoisotopic Mass599.19462019
Topological Polar Surface Area183 Ų
Heavy Atom Count40
Formal Charge0
Complexity889
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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