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CDD-1733

CAT: 0931-T79345-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79345-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2894104-33-5
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
CDD-1733 is a potent, non-covalent, and non-peptide inhibitor of the SARS-CoV-2 main protease (Mpro) with an inhibition constant (K i) of 12 nM. It effectively inhibits Mpro variants including ΔP168, A173V, and the combined ΔP168/A173V [1].
Smiles
C(N[C@@H](CCC)C1=CC=C(C(F)(F)F)C=C1)(=O)C2=C3N(C(=NC3=CC=C2)C=4C5=C(C=NC4)C=CC=C5)[C@@H]6C[C@@H](C(NC)=O)C6
Molecular Formula
C34H32F3N5O2
Molecular Weight
599.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
CAS Number2894104-33-5
PubChem CID166594726
IUPAC Name2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide
Molecular FormulaC34H32F3N5O2
Molecular Weight599.6
XLogP6
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity998
SMILES
CCC[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC(=O)C2=C3C(=CC=C2)N=C(N3C4CC(C4)C(=O)NC)C5=CN=CC6=CC=CC=C65
InChI
InChI=1S/C34H32F3N5O2/c1-3-7-28(20-12-14-23(15-13-20)34(35,36)37)41-33(44)26-10-6-11-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22,24,28H,3,7,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22?,24?,28-/m0/s1
InChIKey
FOWCQWSLGBHNCT-WWGLSMKPSA-N
Chemical Structure
2D Structure
2D structure of (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
CAS: 2894104-33-5
CID: 166594726
Formula: C34H32F3N5O2
MW: 599.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.6
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass599.25080977
Monoisotopic Mass599.25080977
Topological Polar Surface Area88.9 Ų
Heavy Atom Count44
Formal Charge0
Complexity998
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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