UAWJ248   Click here for help

GtoPdb Ligand ID: 12830

Synonyms: PD-168803 | PD168803 | UAWJ-248 | UAWJ2-48
Compound class: Synthetic organic
Comment: A covalent SARS-CoV-2 3CL protease (Mpro) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 20
Topological polar surface area 171.8
Molecular weight 585.69
XLogP 2.22
No. Lipinski's rules broken 3
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Canonical SMILES CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC2CC2)NC(=O)[C@H](CC(C)C)NC(=O)OC3=CC=CC=C3
Isomeric SMILES CC(C)C[C@H](NC(=O)OC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC3CC3
InChI InChI=1S/C30H43N5O7/c1-17(2)14-23(34-28(39)24(15-18(3)4)35-30(41)42-21-8-6-5-7-9-21)27(38)33-22(16-19-12-13-31-26(19)37)25(36)29(40)32-20-10-11-20/h5-9,17-20,22-24H,10-16H2,1-4H3,(H,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t19-,22-,23-,24-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
phenyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Synonyms Click here for help
PD-168803 | PD168803 | UAWJ-248 | UAWJ2-48
Database Links Click here for help
GtoPdb PubChem SID 483123378
PubChem CID 168323295
Search Google for chemical match using the InChIKey COHKXTNMOWXZEZ-HCUBDLJJSA-N
Search Google for chemicals with the same backbone COHKXTNMOWXZEZ
UniChem Compound Search for chemical match using the InChIKey COHKXTNMOWXZEZ-HCUBDLJJSA-N
UniChem Connectivity Search for chemical match using the InChIKey COHKXTNMOWXZEZ-HCUBDLJJSA-N