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

C22H33N3O6 — CID 22093669

IUPACN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide
SMILESCCOCOC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)C1CCN(C=O)CC1
InChIInChI=1S/C22H33N3O6/c1-2-30-16-31-14-20(23-21(27)18-8-10-25(15-26)11-9-18)13-19(22(28)24-29)12-17-6-4-3-5-7-17/h3-7,15,18-20,29H,2,8-14,16H2,1H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1
InChIKeyAAJOLZHIPZPVJF-PMACEKPBSA-N
MW435.52 g/mol
LogP1.10
Rot. Bonds13

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

N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide (PubChem CID 22093669) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide
PubChem CID22093669
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC NameN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide
SMILESCCOCOC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)C1CCN(C=O)CC1
InChIInChI=1S/C22H33N3O6/c1-2-30-16-31-14-20(23-21(27)18-8-10-25(15-26)11-9-18)13-19(22(28)24-29)12-17-6-4-3-5-7-17/h3-7,15,18-20,29H,2,8-14,16H2,1H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1
InChIKeyAAJOLZHIPZPVJF-PMACEKPBSA-N
XLogP1.10
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide
CID 22093697
N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 59901683
N-[4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]benzamide
CID 18468557
N-[(2S,4S)-1-(ethoxymethoxy)-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 59901593
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]cyclohexene-1-carboxamide
CID 22093668
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
1-acetyl-N-(1-hydroxy-3-phenylpropan-2-yl)piperidine-4-carboxamide
CID 110673545
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
N-(1-chloro-3-phenylpropan-2-yl)cyclopentanecarboxamide
CID 113272332
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide (CID 22093669) is N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide is CCOCOC[C@H](C[C@H](Cc1ccccc1)C(=O)NO)NC(=O)C1CCN(C=O)CC1.
What is the InChIKey of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide?
The InChIKey is AAJOLZHIPZPVJF-PMACEKPBSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-2-30-16-31-14-20(23-21(27)18-8-10-25(15-26)11-9-18)13-19(22(28)24-29)12-17-6-4-3-5-7-17/h3-7,15,18-20,29H,2,8-14,16H2,1H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1.
What are the key properties of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide?
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 1.10, 13 rotatable bonds, 3 hydrogen bond donors, and 6 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]-1-formylpiperidine-4-carboxamide is sourced from PubChem (CID 22093669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).