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

C37H64N2O6 — CID 57224751

IUPAC6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C37H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31(40)38-25-21-22-29(27-32(41)42)33-30(24-26-39-33)34(43)35-36(2,3)28-44-37(4,5)45-35/h24,26,29,35,39H,6-23,25,27-28H2,1-5H3,(H,38,40)(H,41,42)
InChIKeyVVOCCYSBKSKBIU-UHFFFAOYSA-N
MW632.93 g/mol
LogP9.09
Rot. Bonds25

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

6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (PubChem CID 57224751) has the molecular formula C37H64N2O6 and a molecular weight of 632.93 g/mol. Its IUPAC name is 6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
PubChem CID57224751
Molecular FormulaC37H64N2O6
Molecular Weight632.93 g/mol
Exact Mass632.48
IUPAC Name6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C37H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31(40)38-25-21-22-29(27-32(41)42)33-30(24-26-39-33)34(43)35-36(2,3)28-44-37(4,5)45-35/h24,26,29,35,39H,6-23,25,27-28H2,1-5H3,(H,38,40)(H,41,42)
InChIKeyVVOCCYSBKSKBIU-UHFFFAOYSA-N
XLogP9.09
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 59.09
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-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (CID 57224751) is 6-(octadecanoylamino)-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-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is CCCCCCCCCCCCCCCCCC(=O)NCCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The InChIKey is VVOCCYSBKSKBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31(40)38-25-21-22-29(27-32(41)42)33-30(24-26-39-33)34(43)35-36(2,3)28-44-37(4,5)45-35/h24,26,29,35,39H,6-23,25,27-28H2,1-5H3,(H,38,40)(H,41,42).
What are the key properties of 6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid has a molecular weight of 632.93 g/mol, XLogP of 9.09, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octadecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 57224751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).