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Mpro inhibitor 11a

CAT: 0926-DJD27886-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-DJD27886-01Size:10 mg
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CAS Number
2103278-86-8
Smiles
COC (=O) C1=CC2=C (NC1=O) N=C (C=C2) Cl
Molecular Formula
C25H32N4O4
Molecular Weight
452.5 g/mol
Controlled
No

Chemical Information

Bofutrelvir

N-[(2S)-3-cyclohexyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]-1H-indole-2-carboxamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 M). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, an aldehyde, an oligopeptide, an indolecarboxamide and a member of pyrrolidin-2-ones.

CAS Number2103278-86-8
PubChem CID145343771
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
Molecular FormulaC25H32N4O4
Molecular Weight452.5
XLogP3.5
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity723
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
InChIKey
HPKJGHVHQWJOOT-ZJOUEHCJSA-N
Chemical Structure
2D Structure
2D structure of Bofutrelvir
CAS: 2103278-86-8
CID: 145343771
Formula: C25H32N4O4
MW: 452.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass452.24235551
Monoisotopic Mass452.24235551
Topological Polar Surface Area120 Ų
Heavy Atom Count33
Formal Charge0
Complexity723
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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