4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide

C28H30ClN3O5 — CID 90708878

IUPAC4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide
SMILESCOCOC[C@H](C[C@H](Cc1cccnc1)C(=O)NO)NC(=O)c1ccc(C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O5/c1-36-19-37-18-26(16-24(28(34)32-35)15-22-3-2-14-30-17-22)31-27(33)23-10-6-20(7-11-23)4-5-21-8-12-25(29)13-9-21/h2-14,17,24,26,35H,15-16,18-19H2,1H3,(H,31,33)(H,32,34)/t24-,26-/m0/s1
InChIKeyPIFVXWMVGSMKPO-AHWVRZQESA-N
MW524.02 g/mol
LogP4.38
Rot. Bonds13

About 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide

4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide (PubChem CID 90708878) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide
PubChem CID90708878
Molecular FormulaC28H30ClN3O5
Molecular Weight524.02 g/mol
Exact Mass523.19
IUPAC Name4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide
SMILESCOCOC[C@H](C[C@H](Cc1cccnc1)C(=O)NO)NC(=O)c1ccc(C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClN3O5/c1-36-19-37-18-26(16-24(28(34)32-35)15-22-3-2-14-30-17-22)31-27(33)23-10-6-20(7-11-23)4-5-21-8-12-25(29)13-9-21/h2-14,17,24,26,35H,15-16,18-19H2,1H3,(H,31,33)(H,32,34)/t24-,26-/m0/s1
InChIKeyPIFVXWMVGSMKPO-AHWVRZQESA-N
XLogP4.38
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.38
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)-7-phenylheptan-2-yl]benzamide
CID 90805942
4-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 22093757
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide
CID 163985590
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
N-[5-(hydroxyamino)-1-(methoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 18468411
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
CID 22093921

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide?
The IUPAC name of 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide (CID 90708878) is 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide is COCOC[C@H](C[C@H](Cc1cccnc1)C(=O)NO)NC(=O)c1ccc(C=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide?
The InChIKey is PIFVXWMVGSMKPO-AHWVRZQESA-N. The full InChI is InChI=1S/C28H30ClN3O5/c1-36-19-37-18-26(16-24(28(34)32-35)15-22-3-2-14-30-17-22)31-27(33)23-10-6-20(7-11-23)4-5-21-8-12-25(29)13-9-21/h2-14,17,24,26,35H,15-16,18-19H2,1H3,(H,31,33)(H,32,34)/t24-,26-/m0/s1.
What are the key properties of 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide?
4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide has a molecular weight of 524.02 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide is sourced from PubChem (CID 90708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).