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

C27H44N2O6 — CID 57127898

IUPAC6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C27H44N2O6/c1-6-7-8-9-10-13-21(30)28-15-11-12-19(17-22(31)32)23-20(14-16-29-23)24(33)25-26(2,3)18-34-27(4,5)35-25/h14,16,19,25,29H,6-13,15,17-18H2,1-5H3,(H,28,30)(H,31,32)
InChIKeyZCWKTKXJFOOPNL-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.19
Rot. Bonds15

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

6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (PubChem CID 57127898) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is 6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
PubChem CID57127898
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Name6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C27H44N2O6/c1-6-7-8-9-10-13-21(30)28-15-11-12-19(17-22(31)32)23-20(14-16-29-23)24(33)25-26(2,3)18-34-27(4,5)35-25/h14,16,19,25,29H,6-13,15,17-18H2,1-5H3,(H,28,30)(H,31,32)
InChIKeyZCWKTKXJFOOPNL-UHFFFAOYSA-N
XLogP5.19
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.19
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-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (CID 57127898) is 6-(octanoylamino)-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-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is CCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The InChIKey is ZCWKTKXJFOOPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-6-7-8-9-10-13-21(30)28-15-11-12-19(17-22(31)32)23-20(14-16-29-23)24(33)25-26(2,3)18-34-27(4,5)35-25/h14,16,19,25,29H,6-13,15,17-18H2,1-5H3,(H,28,30)(H,31,32).
What are the key properties of 6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid has a molecular weight of 492.66 g/mol, XLogP of 5.19, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 57127898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).