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NPI52

CAT: 0013-GTR19234874-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234874-01Size:50 mg
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Description
NPI52 (Compound E1) is a potent small-molecule inhibitor of the foot-and-mouth disease virus 3C protease (FMDV 3Cpro) . It demonstrates inhibitory activity with IC50 values of 0.05 μM in vitro (FRET) and 0.11 μM in cell-based assays, supporting its use in antiviral research targeting picornavirus replication.
CAS Number
1429218-68-7
Field of Research
Infectious Disease & Virology
Smiles
C ([C@@H] (C (N[C@H] (C (N[C@@H] (C[C@@H]1CCNC1=O) C=O) =O) CC (C) C) =O) NC (OCC2=CC=CC=C2) =O) C=3C4=C (C=CC3) C=CC=C4
Molecular Formula
C34H40N4O6
Molecular Weight
600.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cbz-1Nal-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-al

Benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is a dipeptide. It has a role as an anticoronaviral agent.

CAS Number1429218-68-7
PubChem CID71544385
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
Molecular FormulaC34H40N4O6
Molecular Weight600.7
XLogP4.4
Topological Polar Surface Area143
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Heavy Atom Count44
Formal Charge0
Complexity983
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C34H40N4O6/c1-22(2)17-29(32(41)36-27(20-39)18-26-15-16-35-31(26)40)37-33(42)30(38-34(43)44-21-23-9-4-3-5-10-23)19-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,20,22,26-27,29-30H,15-19,21H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-,27-,29-,30-/m0/s1
InChIKey
UULYLRNRQOWCOR-ZHTHUIBPSA-N
Chemical Structure
2D Structure
2D structure of Cbz-1Nal-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-al
CAS: 1429218-68-7
CID: 71544385
Formula: C34H40N4O6
MW: 600.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.7
XLogP34.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Exact Mass600.29478501
Monoisotopic Mass600.29478501
Topological Polar Surface Area143 Ų
Heavy Atom Count44
Formal Charge0
Complexity983
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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