N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide

C22H32N2O5 — CID 22093668

IUPACN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide
SMILESCCOCOC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)C1=CCCCC1
InChIInChI=1S/C22H32N2O5/c1-2-28-16-29-15-20(23-21(25)18-11-7-4-8-12-18)14-19(22(26)24-27)13-17-9-5-3-6-10-17/h3,5-6,9-11,19-20,27H,2,4,7-8,12-16H2,1H3,(H,23,25)(H,24,26)/t19-,20-/m0/s1
InChIKeyLKAMGSAHHDMRFV-PMACEKPBSA-N
MW404.51 g/mol
LogP2.74
Rot. Bonds12

About N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide

N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide (PubChem CID 22093668) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide
PubChem CID22093668
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC NameN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide
SMILESCCOCOC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)C1=CCCCC1
InChIInChI=1S/C22H32N2O5/c1-2-28-16-29-15-20(23-21(25)18-11-7-4-8-12-18)14-19(22(26)24-27)13-17-9-5-3-6-10-17/h3,5-6,9-11,19-20,27H,2,4,7-8,12-16H2,1H3,(H,23,25)(H,24,26)/t19-,20-/m0/s1
InChIKeyLKAMGSAHHDMRFV-PMACEKPBSA-N
XLogP2.74
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide
CID 22093697
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide
CID 22093669
4-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 22093896
N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
CID 70280392
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
4-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
5-bromo-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]thiophene-2-carboxamide
CID 22093930
N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 59901683
N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 59901593
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide?
The IUPAC name of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide (CID 22093668) is N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide.
What is the SMILES notation for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide?
The canonical SMILES for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide is CCOCOC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)C1=CCCCC1.
What is the InChIKey of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide?
The InChIKey is LKAMGSAHHDMRFV-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-2-28-16-29-15-20(23-21(25)18-11-7-4-8-12-18)14-19(22(26)24-27)13-17-9-5-3-6-10-17/h3,5-6,9-11,19-20,27H,2,4,7-8,12-16H2,1H3,(H,23,25)(H,24,26)/t19-,20-/m0/s1.
What are the key properties of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide?
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 2.74, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide is sourced from PubChem (CID 22093668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).