[2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C36H58N2O6 — CID 19893431

IUPAC[2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-15-20-28(25-27-18-13-12-14-19-27)33(40)38-29-21-16-17-22-30(29)43-31(39)23-24-37-34(41)32-35(2,3)26-42-36(4,5)44-32/h12-14,18-19,28-30,32H,6-11,15-17,20-26H2,1-5H3,(H,37,41)(H,38,40)
InChIKeyGZRMPHHLYIVYBS-UHFFFAOYSA-N
MW614.87 g/mol
LogP6.64
Rot. Bonds17

About [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893431) has the molecular formula C36H58N2O6 and a molecular weight of 614.87 g/mol. Its IUPAC name is [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID19893431
Molecular FormulaC36H58N2O6
Molecular Weight614.87 g/mol
Exact Mass614.43
IUPAC Name[2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-15-20-28(25-27-18-13-12-14-19-27)33(40)38-29-21-16-17-22-30(29)43-31(39)23-24-37-34(41)32-35(2,3)26-42-36(4,5)44-32/h12-14,18-19,28-30,32H,6-11,15-17,20-26H2,1-5H3,(H,37,41)(H,38,40)
InChIKeyGZRMPHHLYIVYBS-UHFFFAOYSA-N
XLogP6.64
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 56.64
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 [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893431) is [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCC(Cc1ccccc1)C(=O)NC1CCCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is GZRMPHHLYIVYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-15-20-28(25-27-18-13-12-14-19-27)33(40)38-29-21-16-17-22-30(29)43-31(39)23-24-37-34(41)32-35(2,3)26-42-36(4,5)44-32/h12-14,18-19,28-30,32H,6-11,15-17,20-26H2,1-5H3,(H,37,41)(H,38,40).
What are the key properties of [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 614.87 g/mol, XLogP of 6.64, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylundecanoylamino)cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).