N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide

C33H52N2O7 — CID 163153226

IUPACN-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NC(CC(C)C)C(=O)OCc1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C33H52N2O7/c1-4-5-8-11-28(36)20-16-26-17-21-31(37)29(26)12-9-6-7-10-13-32(38)34-30(22-24(2)3)33(39)42-23-25-14-18-27(19-15-25)35(40)41/h14-16,18-20,24,26,28-30,35-36,40H,4-13,17,21-23H2,1-3H3,(H,34,38)
InChIKeyODEJNHZIOMZZRA-UHFFFAOYSA-N
MW588.79 g/mol
LogP5.10
Rot. Bonds20

About N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide

N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide (PubChem CID 163153226) has the molecular formula C33H52N2O7 and a molecular weight of 588.79 g/mol. Its IUPAC name is N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
PubChem CID163153226
Molecular FormulaC33H52N2O7
Molecular Weight588.79 g/mol
Exact Mass588.38
IUPAC NameN-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NC(CC(C)C)C(=O)OCc1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C33H52N2O7/c1-4-5-8-11-28(36)20-16-26-17-21-31(37)29(26)12-9-6-7-10-13-32(38)34-30(22-24(2)3)33(39)42-23-25-14-18-27(19-15-25)35(40)41/h14-16,18-20,24,26,28-30,35-36,40H,4-13,17,21-23H2,1-3H3,(H,34,38)
InChIKeyODEJNHZIOMZZRA-UHFFFAOYSA-N
XLogP5.10
TPSA140.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hydroxy-5-[(2R)-2-[7-[(1R,2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methoxy-3-oxopropyl]-2-methoxybenzeneamine oxide
CID 163169235
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate
CID 163169238
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
CID 3808302
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
CID 3664333
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
cis-(2R,3S)-2-[7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 162941102
trans-(2R,3R)-2-[7-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 11874038
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide (CID 163153226) is N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide is CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NC(CC(C)C)C(=O)OCc1ccc([NH+]([O-])O)cc1.
What is the InChIKey of N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide?
The InChIKey is ODEJNHZIOMZZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O7/c1-4-5-8-11-28(36)20-16-26-17-21-31(37)29(26)12-9-6-7-10-13-32(38)34-30(22-24(2)3)33(39)42-23-25-14-18-27(19-15-25)35(40)41/h14-16,18-20,24,26,28-30,35-36,40H,4-13,17,21-23H2,1-3H3,(H,34,38).
What are the key properties of N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide?
N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide has a molecular weight of 588.79 g/mol, XLogP of 5.10, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide is sourced from PubChem (CID 163153226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).