N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide

C17H25N5O3 — CID 59324005

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide
SMILESCCCCCC#CCNc1ccc(C(=O)N[C@@H](CN)C(=O)NO)cn1
InChIInChI=1S/C17H25N5O3/c1-2-3-4-5-6-7-10-19-15-9-8-13(12-20-15)16(23)21-14(11-18)17(24)22-25/h8-9,12,14,25H,2-5,10-11,18H2,1H3,(H,19,20)(H,21,23)(H,22,24)/t14-/m0/s1
InChIKeyCALGQWBQMYHHOD-AWEZNQCLSA-N
MW347.42 g/mol
LogP0.64
Rot. Bonds9

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide (PubChem CID 59324005) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide
PubChem CID59324005
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide
SMILESCCCCCC#CCNc1ccc(C(=O)N[C@@H](CN)C(=O)NO)cn1
InChIInChI=1S/C17H25N5O3/c1-2-3-4-5-6-7-10-19-15-9-8-13(12-20-15)16(23)21-14(11-18)17(24)22-25/h8-9,12,14,25H,2-5,10-11,18H2,1H3,(H,19,20)(H,21,23)(H,22,24)/t14-/m0/s1
InChIKeyCALGQWBQMYHHOD-AWEZNQCLSA-N
XLogP0.64
TPSA129.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-(2-methoxyethylamino)-3-pyridinyl]benzamide
CID 87199806
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-ethoxybenzamide
CID 89072084
6-(pentylamino)-N-(1-phenylethyl)pyridine-3-carboxamide
CID 109156212
N-[1-oxo-1-(propylamino)propan-2-yl]-6-(propylamino)pyridine-3-carboxamide
CID 62178002
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
6-hydrazinyl-N-pentan-3-ylpyridine-3-carboxamide
CID 62247178
6-(hexylamino)pyridine-3-carboxamide
CID 112722796
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide;methane
CID 157286348
6-(pentylamino)-N-prop-2-enylpyridine-3-carboxamide
CID 109151510
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide
CID 59697777
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[3-(ethylamino)phenyl]ethynyl]benzamide
CID 59697248
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide
CID 87199955

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide (CID 59324005) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide is CCCCCC#CCNc1ccc(C(=O)N[C@@H](CN)C(=O)NO)cn1.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide?
The InChIKey is CALGQWBQMYHHOD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-2-3-4-5-6-7-10-19-15-9-8-13(12-20-15)16(23)21-14(11-18)17(24)22-25/h8-9,12,14,25H,2-5,10-11,18H2,1H3,(H,19,20)(H,21,23)(H,22,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-6-(oct-2-ynylamino)pyridine-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.64, 9 rotatable bonds, 5 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]-6-(oct-2-ynylamino)pyridine-3-carboxamide is sourced from PubChem (CID 59324005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).