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

C23H34N2O5 — CID 22093697

IUPACN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide
SMILESC=C1CCC(C(=O)N[C@H](COCOCC)C[C@H](Cc2ccccc2)C(=O)NO)CC1
InChIInChI=1S/C23H34N2O5/c1-3-29-16-30-15-21(24-22(26)19-11-9-17(2)10-12-19)14-20(23(27)25-28)13-18-7-5-4-6-8-18/h4-8,19-21,28H,2-3,9-16H2,1H3,(H,24,26)(H,25,27)/t20-,21-/m0/s1
InChIKeyCRESAAGIOWYPSP-SFTDATJTSA-N
MW418.53 g/mol
LogP2.98
Rot. Bonds12

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

N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide (PubChem CID 22093697) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide
PubChem CID22093697
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC NameN-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide
SMILESC=C1CCC(C(=O)N[C@H](COCOCC)C[C@H](Cc2ccccc2)C(=O)NO)CC1
InChIInChI=1S/C23H34N2O5/c1-3-29-16-30-15-21(24-22(26)19-11-9-17(2)10-12-19)14-20(23(27)25-28)13-18-7-5-4-6-8-18/h4-8,19-21,28H,2-3,9-16H2,1H3,(H,24,26)(H,25,27)/t20-,21-/m0/s1
InChIKeyCRESAAGIOWYPSP-SFTDATJTSA-N
XLogP2.98
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.98
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': 'isolated_alkene', '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]-1-formylpiperidine-4-carboxamide
CID 22093669
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
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
4-bromo-N-[(2S,4R)-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(phenylmethoxymethyl)pentan-2-yl]benzamide
CID 22093572
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-chloro-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-[(3-methoxyphenyl)methyl]-5-oxopentan-2-yl]benzamide
CID 59901557
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
N-(1-chloro-3-phenylpropan-2-yl)cyclopentanecarboxamide
CID 113272332

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide?
The IUPAC name of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide (CID 22093697) is N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide is C=C1CCC(C(=O)N[C@H](COCOCC)C[C@H](Cc2ccccc2)C(=O)NO)CC1.
What is the InChIKey of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide?
The InChIKey is CRESAAGIOWYPSP-SFTDATJTSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-3-29-16-30-15-21(24-22(26)19-11-9-17(2)10-12-19)14-20(23(27)25-28)13-18-7-5-4-6-8-18/h4-8,19-21,28H,2-3,9-16H2,1H3,(H,24,26)(H,25,27)/t20-,21-/m0/s1.
What are the key properties of N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide?
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylidenecyclohexane-1-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 2.98, 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]-4-methylidenecyclohexane-1-carboxamide is sourced from PubChem (CID 22093697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).