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

C39H65N3O6 — CID 57070911

IUPAC3-[1-(heptadec-8-enylcarbamoyl)-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCNC(=O)n1cc(N2CCCCC2)c(C(=O)C2OC(C)(C)OCC2(C)C)c1CCC(=O)O
InChIInChI=1S/C39H65N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-40-37(46)42-29-32(41-27-22-20-23-28-41)34(31(42)24-25-33(43)44)35(45)36-38(2,3)30-47-39(4,5)48-36/h13-14,29,36H,6-12,15-28,30H2,1-5H3,(H,40,46)(H,43,44)
InChIKeyZYQDEKNJPHOLHA-UHFFFAOYSA-N
MW671.96 g/mol
LogP9.06
Rot. Bonds21

About 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

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 (PubChem CID 57070911) has the molecular formula C39H65N3O6 and a molecular weight of 671.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[1-(heptadec-8-enylcarbamoyl)-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid
PubChem CID57070911
Molecular FormulaC39H65N3O6
Molecular Weight671.96 g/mol
Exact Mass671.49
IUPAC Name3-[1-(heptadec-8-enylcarbamoyl)-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCNC(=O)n1cc(N2CCCCC2)c(C(=O)C2OC(C)(C)OCC2(C)C)c1CCC(=O)O
InChIInChI=1S/C39H65N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-40-37(46)42-29-32(41-27-22-20-23-28-41)34(31(42)24-25-33(43)44)35(45)36-38(2,3)30-47-39(4,5)48-36/h13-14,29,36H,6-12,15-28,30H2,1-5H3,(H,40,46)(H,43,44)
InChIKeyZYQDEKNJPHOLHA-UHFFFAOYSA-N
XLogP9.06
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.96
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC=CCCCCCCCNC(=O)n1cc(N2CCCCC2)c(C(=O)C2OC(C)(C)OCC2(C)C)c1CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is ZYQDEKNJPHOLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-40-37(46)42-29-32(41-27-22-20-23-28-41)34(31(42)24-25-33(43)44)35(45)36-38(2,3)30-47-39(4,5)48-36/h13-14,29,36H,6-12,15-28,30H2,1-5H3,(H,40,46)(H,43,44).
What are the key properties of 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?
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 has a molecular weight of 671.96 g/mol, XLogP of 9.06, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57070911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).