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SARS-CoV-2 Mpro-IN-45

CAT: 0013-GTR19263488-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263488-01Size:10 mg
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Description
SARS-CoV-2 Mpro-IN-45 (compound 28f) is an orally active Mpro inhibitor with IC50 values of 0.12 μM for HCoV-OC43 Mpro and 0.16 μM for SARS-CoV-2 Mpro. This compound also exhibits antiviral properties.
CAS Number
2992608-40-7
Field of Research
Infectious Disease & Virology
Smiles
C (=O) (N1[C@@]2 ([C@] (C[C@H]1C (N[C@@H] (C[C@H]3C (=O) NCC3) C=O) =O) (CCCC2) [H]) [H]) C4=CC=5C (N4) =CC=CC5
Molecular Formula
C25H30N4O4
Molecular Weight
450.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,3aS,7aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CAS Number2992608-40-7
PubChem CID171088133
IUPAC Name(2S,3aS,7aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Molecular FormulaC25H30N4O4
Molecular Weight450.5
XLogP2.4
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity788
SMILES
C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)C3=CC4=CC=CC=C4N3)C(=O)N[C@@H](C[C@@H]5CCNC5=O)C=O
InChI
InChI=1S/C25H30N4O4/c30-14-18(11-17-9-10-26-23(17)31)27-24(32)22-13-16-6-2-4-8-21(16)29(22)25(33)20-12-15-5-1-3-7-19(15)28-20/h1,3,5,7,12,14,16-18,21-22,28H,2,4,6,8-11,13H2,(H,26,31)(H,27,32)/t16-,17-,18-,21-,22-/m0/s1
InChIKey
XGFWDQAMFJXOAX-SPAGYVKCSA-N
Chemical Structure
2D Structure
2D structure of (2S,3aS,7aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CAS: 2992608-40-7
CID: 171088133
Formula: C25H30N4O4
MW: 450.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.5
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass450.22670545
Monoisotopic Mass450.22670545
Topological Polar Surface Area111 Ų
Heavy Atom Count33
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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