methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate

C22H25N5O4 — CID 58412980

IUPACmethyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)[C@@H](C)O
InChIInChI=1S/C22H25N5O4/c1-16(28)20(21(29)31-2)25-22(30)27-13-11-26(12-14-27)19-7-4-17(5-8-19)3-6-18-15-23-9-10-24-18/h4-5,7-10,15-16,20,28H,11-14H2,1-2H3,(H,25,30)/t16-,20+/m1/s1
InChIKeyYJPUVOFGGWIXKK-UZLBHIALSA-N
MW423.47 g/mol
LogP0.63
Rot. Bonds4

About methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate

methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate (PubChem CID 58412980) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
PubChem CID58412980
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)[C@@H](C)O
InChIInChI=1S/C22H25N5O4/c1-16(28)20(21(29)31-2)25-22(30)27-13-11-26(12-14-27)19-7-4-17(5-8-19)3-6-18-15-23-9-10-24-18/h4-5,7-10,15-16,20,28H,11-14H2,1-2H3,(H,25,30)/t16-,20+/m1/s1
InChIKeyYJPUVOFGGWIXKK-UZLBHIALSA-N
XLogP0.63
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
CID 58412875
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
CID 58412918
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
CID 88903695
N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 58412906
methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 58412987
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 44634204
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-pyrazin-2-ylethynyl)benzamide
CID 59697748
N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide
CID 58412917
4-[4-(3-fluoro-4-pyridinyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903709
methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 3957217
4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate (CID 58412980) is methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3cnccn3)cc2)CC1)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate?
The InChIKey is YJPUVOFGGWIXKK-UZLBHIALSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-16(28)20(21(29)31-2)25-22(30)27-13-11-26(12-14-27)19-7-4-17(5-8-19)3-6-18-15-23-9-10-24-18/h4-5,7-10,15-16,20,28H,11-14H2,1-2H3,(H,25,30)/t16-,20+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate?
methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate has a molecular weight of 423.47 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 58412980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).