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

C33H56N2O6 — CID 56982479

IUPAC6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C33H56N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-27(36)34-21-17-18-25(23-28(37)38)29-26(20-22-35-29)30(39)31-32(2,3)24-40-33(4,5)41-31/h20,22,25,31,35H,6-19,21,23-24H2,1-5H3,(H,34,36)(H,37,38)
InChIKeyATQCVDWHEJGGNF-UHFFFAOYSA-N
MW576.82 g/mol
LogP7.53
Rot. Bonds21

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

6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (PubChem CID 56982479) has the molecular formula C33H56N2O6 and a molecular weight of 576.82 g/mol. Its IUPAC name is 6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
PubChem CID56982479
Molecular FormulaC33H56N2O6
Molecular Weight576.82 g/mol
Exact Mass576.41
IUPAC Name6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C33H56N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-27(36)34-21-17-18-25(23-28(37)38)29-26(20-22-35-29)30(39)31-32(2,3)24-40-33(4,5)41-31/h20,22,25,31,35H,6-19,21,23-24H2,1-5H3,(H,34,36)(H,37,38)
InChIKeyATQCVDWHEJGGNF-UHFFFAOYSA-N
XLogP7.53
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 57.53
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-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (CID 56982479) is 6-(tetradecanoylamino)-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-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is CCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The InChIKey is ATQCVDWHEJGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-19-27(36)34-21-17-18-25(23-28(37)38)29-26(20-22-35-29)30(39)31-32(2,3)24-40-33(4,5)41-31/h20,22,25,31,35H,6-19,21,23-24H2,1-5H3,(H,34,36)(H,37,38).
What are the key properties of 6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid has a molecular weight of 576.82 g/mol, XLogP of 7.53, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 56982479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).