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TKB245

CAT: 0931-T78895-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T78895-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2892688-16-1
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
TKB245 is a potent inhibitor of the SARS-CoV-2 main protease (Mpro), effectively inhibiting viral replication in VeroE6 cells [1].
Smiles
C(N[C@H](C(=O)C1=NC=2C(S1)=CC=CC2F)C[C@H]3C(=O)NCC3)(=O)[C@@H]4[C@@]5([C@@](C5(C)C)(CN4C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)[H])[H]
Molecular Formula
C30H35F4N5O5S
Molecular Weight
653.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CAS Number2892688-16-1
PubChem CID166475687
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Molecular FormulaC30H35F4N5O5S
Molecular Weight653.7
XLogP4.7
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity1240
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C4=NC5=C(C=CC=C5S4)F)C
InChI
InChI=1S/C30H35F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-14-18(29(14,4)5)20(39)24(42)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,14-,16-,18-,20-,22+/m0/s1
InChIKey
UGXSZZAITMURED-MCUUEWDYSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-[(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CAS: 2892688-16-1
CID: 166475687
Formula: C30H35F4N5O5S
MW: 653.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.7
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass653.22950306
Monoisotopic Mass653.22950306
Topological Polar Surface Area166 Ų
Heavy Atom Count45
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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