3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate

C37H64N2O6 — CID 57017095

IUPAC3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)CCc1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C37H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32(40)39-26-21-28-43-33(41)24-23-31-30(25-27-38-31)34(42)35-36(2,3)29-44-37(4,5)45-35/h25,27,35,38H,6-24,26,28-29H2,1-5H3,(H,39,40)
InChIKeyDSVNNMHEQOFYEA-UHFFFAOYSA-N
MW632.93 g/mol
LogP8.62
Rot. Bonds25

About 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate

3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate (PubChem CID 57017095) has the molecular formula C37H64N2O6 and a molecular weight of 632.93 g/mol. Its IUPAC name is 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate
PubChem CID57017095
Molecular FormulaC37H64N2O6
Molecular Weight632.93 g/mol
Exact Mass632.48
IUPAC Name3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)CCc1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C37H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32(40)39-26-21-28-43-33(41)24-23-31-30(25-27-38-31)34(42)35-36(2,3)29-44-37(4,5)45-35/h25,27,35,38H,6-24,26,28-29H2,1-5H3,(H,39,40)
InChIKeyDSVNNMHEQOFYEA-UHFFFAOYSA-N
XLogP8.62
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.93
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate?
The IUPAC name of 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate (CID 57017095) is 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate.
What is the SMILES notation for 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate?
The canonical SMILES for 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate is CCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)CCc1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate?
The InChIKey is DSVNNMHEQOFYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32(40)39-26-21-28-43-33(41)24-23-31-30(25-27-38-31)34(42)35-36(2,3)29-44-37(4,5)45-35/h25,27,35,38H,6-24,26,28-29H2,1-5H3,(H,39,40).
What are the key properties of 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate?
3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate has a molecular weight of 632.93 g/mol, XLogP of 8.62, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate is sourced from PubChem (CID 57017095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).