3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid

C40H64N2O8 — CID 57013961

IUPAC3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C(OC(C)=O)C(C)(C)COC(C)=O)c1CCC(=O)O
InChIInChI=1S/C40H64N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-35(45)42-29-34(41-27-22-20-23-28-41)37(33(42)25-26-36(46)47)38(48)39(50-32(3)44)40(4,5)30-49-31(2)43/h13-14,29,39H,6-12,15-28,30H2,1-5H3,(H,46,47)
InChIKeyDDXPVCSJZUAGKO-UHFFFAOYSA-N
MW700.96 g/mol
LogP8.88
Rot. Bonds25

About 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid

3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid (PubChem CID 57013961) has the molecular formula C40H64N2O8 and a molecular weight of 700.96 g/mol. Its IUPAC name is 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid
PubChem CID57013961
Molecular FormulaC40H64N2O8
Molecular Weight700.96 g/mol
Exact Mass700.47
IUPAC Name3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C(OC(C)=O)C(C)(C)COC(C)=O)c1CCC(=O)O
InChIInChI=1S/C40H64N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-35(45)42-29-34(41-27-22-20-23-28-41)37(33(42)25-26-36(46)47)38(48)39(50-32(3)44)40(4,5)30-49-31(2)43/h13-14,29,39H,6-12,15-28,30H2,1-5H3,(H,46,47)
InChIKeyDDXPVCSJZUAGKO-UHFFFAOYSA-N
XLogP8.88
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.96
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 56982479
6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 57061750
3-[1-(Heptadec-8-enylcarbamoyl)-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid
CID 57070911
3-[1-Octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid
CID 57077432
3-[3-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid
CID 57101786
6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 57124793
6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 57127898
6-(hexanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 57157972
6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 57196976
6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 57224751

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid (CID 57013961) is 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C(OC(C)=O)C(C)(C)COC(C)=O)c1CCC(=O)O.
What is the InChIKey of 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid?
The InChIKey is DDXPVCSJZUAGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-35(45)42-29-34(41-27-22-20-23-28-41)37(33(42)25-26-36(46)47)38(48)39(50-32(3)44)40(4,5)30-49-31(2)43/h13-14,29,39H,6-12,15-28,30H2,1-5H3,(H,46,47).
What are the key properties of 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid?
3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid has a molecular weight of 700.96 g/mol, XLogP of 8.88, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-diacetyloxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57013961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).