6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid

C35H60N2O6 — CID 57061750

IUPAC6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C35H60N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(38)36-23-19-20-27(25-30(39)40)31-28(22-24-37-31)32(41)33-34(2,3)26-42-35(4,5)43-33/h22,24,27,33,37H,6-21,23,25-26H2,1-5H3,(H,36,38)(H,39,40)
InChIKeyCHEPWFVBYQHMDM-UHFFFAOYSA-N
MW604.87 g/mol
LogP8.31
Rot. Bonds23

About 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid

6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (PubChem CID 57061750) has the molecular formula C35H60N2O6 and a molecular weight of 604.87 g/mol. Its IUPAC name is 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
PubChem CID57061750
Molecular FormulaC35H60N2O6
Molecular Weight604.87 g/mol
Exact Mass604.45
IUPAC Name6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C35H60N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(38)36-23-19-20-27(25-30(39)40)31-28(22-24-37-31)32(41)33-34(2,3)26-42-35(4,5)43-33/h22,24,27,33,37H,6-21,23,25-26H2,1-5H3,(H,36,38)(H,39,40)
InChIKeyCHEPWFVBYQHMDM-UHFFFAOYSA-N
XLogP8.31
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (CID 57061750) is 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.
What is the SMILES notation for 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is CCCCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The InChIKey is CHEPWFVBYQHMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(38)36-23-19-20-27(25-30(39)40)31-28(22-24-37-31)32(41)33-34(2,3)26-42-35(4,5)43-33/h22,24,27,33,37H,6-21,23,25-26H2,1-5H3,(H,36,38)(H,39,40).
What are the key properties of 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid has a molecular weight of 604.87 g/mol, XLogP of 8.31, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 57061750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).