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YH-53

CAT: 0013-GTR19184423-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184423-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
YH-53 is a benzothiazolyl ketone peptidomimetic and potent 3CLpro inhibitor, with Ki values of 6.3 nM and 34.7 nM against SARS-CoV-1 and SARS-CoV-2 proteases, respectively. It effectively suppresses viral replication in vitro, making it a valuable tool for antiviral research and COVID-19 drug discovery.
CAS Number
1471484-62-4
Field of Research
Infectious Disease & Virology
Purity
99.53% (May vary between batches)
Smiles
O (C) C1=C2C (NC (C (N[C@H] (C (N[C@H] (C (=O) C3=NC=4C (S3) =CC=CC4) C[C@H]5C (=O) NCC5) =O) CC (C) C) =O) =C2) =CC=C1
Molecular Formula
C30H33N5O5S
Molecular Weight
575.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-((S)-1-(((S)-1-(Benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CAS Number1471484-62-4
PubChem CID72708377
IUPAC NameN-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Molecular FormulaC30H33N5O5S
Molecular Weight575.7
XLogP4.7
Topological Polar Surface Area171
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity981
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C2=NC3=CC=CC=C3S2)NC(=O)C4=CC5=C(N4)C=CC=C5OC
InChI
InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
InChIKey
JBLLRCOZJMVOAE-HSQYWUDLSA-N
Chemical Structure
2D Structure
2D structure of N-((S)-1-(((S)-1-(Benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CAS: 1471484-62-4
CID: 72708377
Formula: C30H33N5O5S
MW: 575.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.7
XLogP34.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass575.22024034
Monoisotopic Mass575.22024034
Topological Polar Surface Area171 Ų
Heavy Atom Count41
Formal Charge0
Complexity981
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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