methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate

C24H41NO6 — CID 3369543

IUPACmethyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NC(CO)C(=O)OC
InChIInChI=1S/C24H41NO6/c1-3-4-7-10-19(27)15-13-18-14-16-22(28)20(18)11-8-5-6-9-12-23(29)25-21(17-26)24(30)31-2/h13,15,18-21,26-27H,3-12,14,16-17H2,1-2H3,(H,25,29)
InChIKeyXDFZRFBIZJREOQ-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.07
Rot. Bonds16

About methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate

methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate (PubChem CID 3369543) has the molecular formula C24H41NO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
PubChem CID3369543
Molecular FormulaC24H41NO6
Molecular Weight439.59 g/mol
Exact Mass439.29
IUPAC Namemethyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
SMILESCCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NC(CO)C(=O)OC
InChIInChI=1S/C24H41NO6/c1-3-4-7-10-19(27)15-13-18-14-16-22(28)20(18)11-8-5-6-9-12-23(29)25-21(17-26)24(30)31-2/h13,15,18-21,26-27H,3-12,14,16-17H2,1-2H3,(H,25,29)
InChIKeyXDFZRFBIZJREOQ-UHFFFAOYSA-N
XLogP3.07
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
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 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
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
CID 3664333
N-hydroxy-4-[[2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]-4-methylpentanoyl]oxymethyl]benzeneamine oxide
CID 163153226
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
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
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate (CID 3369543) is methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate is CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate?
The InChIKey is XDFZRFBIZJREOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO6/c1-3-4-7-10-19(27)15-13-18-14-16-22(28)20(18)11-8-5-6-9-12-23(29)25-21(17-26)24(30)31-2/h13,15,18-21,26-27H,3-12,14,16-17H2,1-2H3,(H,25,29).
What are the key properties of methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate?
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate has a molecular weight of 439.59 g/mol, XLogP of 3.07, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate is sourced from PubChem (CID 3369543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).