N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide

C23H37N3O5 — CID 59901683

IUPACN-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCOCOC[C@H](C[C@H](Cc1cccc(N)c1)C(=O)NO)NC(=O)C1CCC(C)CC1
InChIInChI=1S/C23H37N3O5/c1-3-30-15-31-14-21(25-22(27)18-9-7-16(2)8-10-18)13-19(23(28)26-29)11-17-5-4-6-20(24)12-17/h4-6,12,16,18-19,21,29H,3,7-11,13-15,24H2,1-2H3,(H,25,27)(H,26,28)/t16?,18?,19-,21-/m0/s1
InChIKeyJSSAICTYKCGWIG-JBZVSFTFSA-N
MW435.57 g/mol
LogP2.64
Rot. Bonds12

About N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 59901683) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID59901683
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC NameN-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCOCOC[C@H](C[C@H](Cc1cccc(N)c1)C(=O)NO)NC(=O)C1CCC(C)CC1
InChIInChI=1S/C23H37N3O5/c1-3-30-15-31-14-21(25-22(27)18-9-7-16(2)8-10-18)13-19(23(28)26-29)11-17-5-4-6-20(24)12-17/h4-6,12,16,18-19,21,29H,3,7-11,13-15,24H2,1-2H3,(H,25,27)(H,26,28)/t16?,18?,19-,21-/m0/s1
InChIKeyJSSAICTYKCGWIG-JBZVSFTFSA-N
XLogP2.64
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-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]-4-methylidenecyclohexane-1-carboxamide
CID 22093697
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-1-formylpiperidine-4-carboxamide
CID 22093669
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]cyclohexene-1-carboxamide
CID 22093668
2-(3-aminophenyl)-1-(4-methylcyclohexyl)ethanone
CID 116577277
N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
CID 70280392
N-[1-(3-ethylanilino)-4-methyl-1-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422552
N-[(2S)-1-hydroxy-3-(3-methylphenyl)propan-2-yl]cyclobutanecarboxamide
CID 99832557
methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate
CID 123295054
N-heptan-4-yl-4-methylcyclohexane-1-carboxamide
CID 143046395
N-[1-(3-ethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 3681930

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 59901683) is N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide is CCOCOC[C@H](C[C@H](Cc1cccc(N)c1)C(=O)NO)NC(=O)C1CCC(C)CC1.
What is the InChIKey of N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is JSSAICTYKCGWIG-JBZVSFTFSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-3-30-15-31-14-21(25-22(27)18-9-7-16(2)8-10-18)13-19(23(28)26-29)11-17-5-4-6-20(24)12-17/h4-6,12,16,18-19,21,29H,3,7-11,13-15,24H2,1-2H3,(H,25,27)(H,26,28)/t16?,18?,19-,21-/m0/s1.
What are the key properties of N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-4-[(3-aminophenyl)methyl]-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 59901683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).