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

C31H52N2O6 — CID 57124793

IUPAC6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C31H52N2O6/c1-6-7-8-9-10-11-12-13-14-17-25(34)32-19-15-16-23(21-26(35)36)27-24(18-20-33-27)28(37)29-30(2,3)22-38-31(4,5)39-29/h18,20,23,29,33H,6-17,19,21-22H2,1-5H3,(H,32,34)(H,35,36)
InChIKeyUMKMUWQSMIMFMV-UHFFFAOYSA-N
MW548.77 g/mol
LogP6.75
Rot. Bonds19

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

6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (PubChem CID 57124793) has the molecular formula C31H52N2O6 and a molecular weight of 548.77 g/mol. Its IUPAC name is 6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
PubChem CID57124793
Molecular FormulaC31H52N2O6
Molecular Weight548.77 g/mol
Exact Mass548.38
IUPAC Name6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C31H52N2O6/c1-6-7-8-9-10-11-12-13-14-17-25(34)32-19-15-16-23(21-26(35)36)27-24(18-20-33-27)28(37)29-30(2,3)22-38-31(4,5)39-29/h18,20,23,29,33H,6-17,19,21-22H2,1-5H3,(H,32,34)(H,35,36)
InChIKeyUMKMUWQSMIMFMV-UHFFFAOYSA-N
XLogP6.75
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.75
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-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (CID 57124793) is 6-(dodecanoylamino)-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-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is CCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The InChIKey is UMKMUWQSMIMFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O6/c1-6-7-8-9-10-11-12-13-14-17-25(34)32-19-15-16-23(21-26(35)36)27-24(18-20-33-27)28(37)29-30(2,3)22-38-31(4,5)39-29/h18,20,23,29,33H,6-17,19,21-22H2,1-5H3,(H,32,34)(H,35,36).
What are the key properties of 6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid has a molecular weight of 548.77 g/mol, XLogP of 6.75, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dodecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 57124793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).