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

C29H48N2O6 — CID 57196976

IUPAC6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C29H48N2O6/c1-6-7-8-9-10-11-12-15-23(32)30-17-13-14-21(19-24(33)34)25-22(16-18-31-25)26(35)27-28(2,3)20-36-29(4,5)37-27/h16,18,21,27,31H,6-15,17,19-20H2,1-5H3,(H,30,32)(H,33,34)
InChIKeyDZDUYWAWMWQTOG-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.97
Rot. Bonds17

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

6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (PubChem CID 57196976) has the molecular formula C29H48N2O6 and a molecular weight of 520.71 g/mol. Its IUPAC name is 6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
PubChem CID57196976
Molecular FormulaC29H48N2O6
Molecular Weight520.71 g/mol
Exact Mass520.35
IUPAC Name6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C29H48N2O6/c1-6-7-8-9-10-11-12-15-23(32)30-17-13-14-21(19-24(33)34)25-22(16-18-31-25)26(35)27-28(2,3)20-36-29(4,5)37-27/h16,18,21,27,31H,6-15,17,19-20H2,1-5H3,(H,30,32)(H,33,34)
InChIKeyDZDUYWAWMWQTOG-UHFFFAOYSA-N
XLogP5.97
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.97
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-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (CID 57196976) is 6-(decanoylamino)-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-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is CCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The InChIKey is DZDUYWAWMWQTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O6/c1-6-7-8-9-10-11-12-15-23(32)30-17-13-14-21(19-24(33)34)25-22(16-18-31-25)26(35)27-28(2,3)20-36-29(4,5)37-27/h16,18,21,27,31H,6-15,17,19-20H2,1-5H3,(H,30,32)(H,33,34).
What are the key properties of 6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid has a molecular weight of 520.71 g/mol, XLogP of 5.97, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(decanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 57196976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).