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

C35H60N2O6 — CID 57015228

IUPAC3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)CCc1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C35H60N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(38)37-24-19-26-41-31(39)22-21-29-28(23-25-36-29)32(40)33-34(2,3)27-42-35(4,5)43-33/h23,25,33,36H,6-22,24,26-27H2,1-5H3,(H,37,38)
InChIKeyDVNZKAVLGOKPGU-UHFFFAOYSA-N
MW604.87 g/mol
LogP7.84
Rot. Bonds23

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

3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate (PubChem CID 57015228) has the molecular formula C35H60N2O6 and a molecular weight of 604.87 g/mol. Its IUPAC name is 3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate
PubChem CID57015228
Molecular FormulaC35H60N2O6
Molecular Weight604.87 g/mol
Exact Mass604.45
IUPAC Name3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)CCc1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C35H60N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(38)37-24-19-26-41-31(39)22-21-29-28(23-25-36-29)32(40)33-34(2,3)27-42-35(4,5)43-33/h23,25,33,36H,6-22,24,26-27H2,1-5H3,(H,37,38)
InChIKeyDVNZKAVLGOKPGU-UHFFFAOYSA-N
XLogP7.84
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 57.84
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-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate?
The IUPAC name of 3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate (CID 57015228) is 3-(hexadecanoylamino)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-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate?
The canonical SMILES for 3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate is CCCCCCCCCCCCCCCC(=O)NCCCOC(=O)CCc1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate?
The InChIKey is DVNZKAVLGOKPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(38)37-24-19-26-41-31(39)22-21-29-28(23-25-36-29)32(40)33-34(2,3)27-42-35(4,5)43-33/h23,25,33,36H,6-22,24,26-27H2,1-5H3,(H,37,38).
What are the key properties of 3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate?
3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate has a molecular weight of 604.87 g/mol, XLogP of 7.84, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate is sourced from PubChem (CID 57015228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).