N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide

C22H27N3O5 — CID 22093757

IUPACN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
SMILESCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(/C=C/c2ccncc2)cc1
InChIInChI=1S/C22H27N3O5/c1-16(21(26)25-28)13-20(14-30-15-29-2)24-22(27)19-7-5-17(6-8-19)3-4-18-9-11-23-12-10-18/h3-12,16,20,28H,13-15H2,1-2H3,(H,24,27)(H,25,26)/b4-3+/t16-,20-/m0/s1
InChIKeyZSHGOABHOPCXCB-ZLSGJYCMSA-N
MW413.47 g/mol
LogP2.50
Rot. Bonds11

About N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide

N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide (PubChem CID 22093757) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide.

Molecular Properties

Compound NameN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
PubChem CID22093757
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
SMILESCOCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(/C=C/c2ccncc2)cc1
InChIInChI=1S/C22H27N3O5/c1-16(21(26)25-28)13-20(14-30-15-29-2)24-22(27)19-7-5-17(6-8-19)3-4-18-9-11-23-12-10-18/h3-12,16,20,28H,13-15H2,1-2H3,(H,24,27)(H,25,26)/b4-3+/t16-,20-/m0/s1
InChIKeyZSHGOABHOPCXCB-ZLSGJYCMSA-N
XLogP2.50
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[2-(4-imidazol-1-ylphenyl)ethynyl]benzamide
CID 59901565
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenoxyphenyl)benzamide
CID 22093770
4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide
CID 90708878
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(3-hydroxyphenoxy)benzamide
CID 18468383
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
4-hept-1-ynyl-N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 18468439
4-(1-benzofuran-2-yl)-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]benzamide
CID 59901643
4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide
CID 90805942
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-3-hydroxy-4-nitrobenzamide
CID 22093732

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide?
The IUPAC name of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide (CID 22093757) is N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide.
What is the SMILES notation for N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide?
The canonical SMILES for N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide is COCOC[C@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(/C=C/c2ccncc2)cc1.
What is the InChIKey of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide?
The InChIKey is ZSHGOABHOPCXCB-ZLSGJYCMSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-16(21(26)25-28)13-20(14-30-15-29-2)24-22(27)19-7-5-17(6-8-19)3-4-18-9-11-23-12-10-18/h3-12,16,20,28H,13-15H2,1-2H3,(H,24,27)(H,25,26)/b4-3+/t16-,20-/m0/s1.
What are the key properties of N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide?
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide is sourced from PubChem (CID 22093757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).