[1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C35H52N2O6 — CID 139818276

IUPAC[1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCC(Cc1ccccc1)C(=O)N1C=CC(OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)=CC1
InChIInChI=1S/C35H52N2O6/c1-6-7-8-9-10-11-15-18-28(25-27-16-13-12-14-17-27)33(40)37-23-20-29(21-24-37)42-30(38)19-22-36-32(39)31-34(2,3)26-41-35(4,5)43-31/h12-14,16-17,20-21,23,28,31H,6-11,15,18-19,22,24-26H2,1-5H3,(H,36,39)
InChIKeyCZBHXCUBVIOLCO-UHFFFAOYSA-N
MW596.81 g/mol
LogP6.45
Rot. Bonds16

About [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 139818276) has the molecular formula C35H52N2O6 and a molecular weight of 596.81 g/mol. Its IUPAC name is [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID139818276
Molecular FormulaC35H52N2O6
Molecular Weight596.81 g/mol
Exact Mass596.38
IUPAC Name[1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCC(Cc1ccccc1)C(=O)N1C=CC(OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)=CC1
InChIInChI=1S/C35H52N2O6/c1-6-7-8-9-10-11-15-18-28(25-27-16-13-12-14-17-27)33(40)37-23-20-29(21-24-37)42-30(38)19-22-36-32(39)31-34(2,3)26-41-35(4,5)43-31/h12-14,16-17,20-21,23,28,31H,6-11,15,18-19,22,24-26H2,1-5H3,(H,36,39)
InChIKeyCZBHXCUBVIOLCO-UHFFFAOYSA-N
XLogP6.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 56.45
H-Bond Donors ≤ 51
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 [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 139818276) is [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCC(Cc1ccccc1)C(=O)N1C=CC(OC(=O)CCNC(=O)C2OC(C)(C)OCC2(C)C)=CC1.
What is the InChIKey of [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is CZBHXCUBVIOLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O6/c1-6-7-8-9-10-11-15-18-28(25-27-16-13-12-14-17-27)33(40)37-23-20-29(21-24-37)42-30(38)19-22-36-32(39)31-34(2,3)26-41-35(4,5)43-31/h12-14,16-17,20-21,23,28,31H,6-11,15,18-19,22,24-26H2,1-5H3,(H,36,39).
What are the key properties of [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 596.81 g/mol, XLogP of 6.45, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-benzylundecanoyl)-2H-pyridin-4-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 139818276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).