4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide

C23H29BrN2O6 — CID 22093572

IUPAC4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
SMILESCCOCOC[C@H](C[C@H](COCc1ccccc1)C(=O)NO)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H29BrN2O6/c1-2-30-16-32-15-21(25-22(27)18-8-10-20(24)11-9-18)12-19(23(28)26-29)14-31-13-17-6-4-3-5-7-17/h3-11,19,21,29H,2,12-16H2,1H3,(H,25,27)(H,26,28)/t19-,21+/m1/s1
InChIKeyDUDDXWLAAPAGIW-CTNGQTDRSA-N
MW509.40 g/mol
LogP3.29
Rot. Bonds14

About 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide

4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide (PubChem CID 22093572) has the molecular formula C23H29BrN2O6 and a molecular weight of 509.40 g/mol. Its IUPAC name is 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
PubChem CID22093572
Molecular FormulaC23H29BrN2O6
Molecular Weight509.40 g/mol
Exact Mass508.12
IUPAC Name4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
SMILESCCOCOC[C@H](C[C@H](COCc1ccccc1)C(=O)NO)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H29BrN2O6/c1-2-30-16-32-15-21(25-22(27)18-8-10-20(24)11-9-18)12-19(23(28)26-29)14-31-13-17-6-4-3-5-7-17/h3-11,19,21,29H,2,12-16H2,1H3,(H,25,27)(H,26,28)/t19-,21+/m1/s1
InChIKeyDUDDXWLAAPAGIW-CTNGQTDRSA-N
XLogP3.29
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.29
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-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
CID 70280392
4-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
N-[(2S,4S)-4-(hydroxycarbamoyl)-1-(methoxymethoxy)hexan-2-yl]-4-phenoxybenzamide
CID 22093716
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide
CID 22093668
N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-nitrobenzamide
CID 22093743

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide (CID 22093572) is 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide is CCOCOC[C@H](C[C@H](COCc1ccccc1)C(=O)NO)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide?
The InChIKey is DUDDXWLAAPAGIW-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H29BrN2O6/c1-2-30-16-32-15-21(25-22(27)18-8-10-20(24)11-9-18)12-19(23(28)26-29)14-31-13-17-6-4-3-5-7-17/h3-11,19,21,29H,2,12-16H2,1H3,(H,25,27)(H,26,28)/t19-,21+/m1/s1.
What are the key properties of 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide?
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide has a molecular weight of 509.40 g/mol, XLogP of 3.29, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide is sourced from PubChem (CID 22093572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).