N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide

C18H15N5O3 — CID 59697777

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#CC#Cc2cnccn2)cc1)C(=O)NO
InChIInChI=1S/C18H15N5O3/c19-11-16(18(25)23-26)22-17(24)14-7-5-13(6-8-14)3-1-2-4-15-12-20-9-10-21-15/h5-10,12,16,26H,11,19H2,(H,22,24)(H,23,25)/t16-/m0/s1
InChIKeyDBQFBIGVMVGHEM-INIZCTEOSA-N
MW349.35 g/mol
LogP-0.56
Rot. Bonds4

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide (PubChem CID 59697777) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide
PubChem CID59697777
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#CC#Cc2cnccn2)cc1)C(=O)NO
InChIInChI=1S/C18H15N5O3/c19-11-16(18(25)23-26)22-17(24)14-7-5-13(6-8-14)3-1-2-4-15-12-20-9-10-21-15/h5-10,12,16,26H,11,19H2,(H,22,24)(H,23,25)/t16-/m0/s1
InChIKeyDBQFBIGVMVGHEM-INIZCTEOSA-N
XLogP-0.56
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-pyrazin-2-ylethynyl)benzamide
CID 59697748
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
CID 59697340
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(pyridin-2-ylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
CID 158082907
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697250
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 157354583
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
CID 59626777
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697824
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-ethoxybenzamide
CID 89072084
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
CID 59697248

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide (CID 59697777) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide is NC[C@H](NC(=O)c1ccc(C#CC#Cc2cnccn2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide?
The InChIKey is DBQFBIGVMVGHEM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-11-16(18(25)23-26)22-17(24)14-7-5-13(6-8-14)3-1-2-4-15-12-20-9-10-21-15/h5-10,12,16,26H,11,19H2,(H,22,24)(H,23,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide has a molecular weight of 349.35 g/mol, XLogP of -0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide is sourced from PubChem (CID 59697777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).