3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C36H58N2O6 — CID 19893778

IUPAC3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCC(C(=O)NC1(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1)c1ccccc1
InChIInChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-12-17-22-28(27-20-15-13-16-21-27)32(41)38-36(23-18-14-19-24-36)29(25-30(39)40)37-33(42)31-34(2,3)26-43-35(4,5)44-31/h13,15-16,20-21,28-29,31H,6-12,14,17-19,22-26H2,1-5H3,(H,37,42)(H,38,41)(H,39,40)
InChIKeyQNYHVTFSGRYBRJ-UHFFFAOYSA-N
MW614.87 g/mol
LogP7.26
Rot. Bonds17

About 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893778) has the molecular formula C36H58N2O6 and a molecular weight of 614.87 g/mol. Its IUPAC name is 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893778
Molecular FormulaC36H58N2O6
Molecular Weight614.87 g/mol
Exact Mass614.43
IUPAC Name3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCC(C(=O)NC1(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1)c1ccccc1
InChIInChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-12-17-22-28(27-20-15-13-16-21-27)32(41)38-36(23-18-14-19-24-36)29(25-30(39)40)37-33(42)31-34(2,3)26-43-35(4,5)44-31/h13,15-16,20-21,28-29,31H,6-12,14,17-19,22-26H2,1-5H3,(H,37,42)(H,38,41)(H,39,40)
InChIKeyQNYHVTFSGRYBRJ-UHFFFAOYSA-N
XLogP7.26
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 57.26
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 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893778) is 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCC(C(=O)NC1(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1)c1ccccc1.
What is the InChIKey of 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is QNYHVTFSGRYBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O6/c1-6-7-8-9-10-11-12-17-22-28(27-20-15-13-16-21-27)32(41)38-36(23-18-14-19-24-36)29(25-30(39)40)37-33(42)31-34(2,3)26-43-35(4,5)44-31/h13,15-16,20-21,28-29,31H,6-12,14,17-19,22-26H2,1-5H3,(H,37,42)(H,38,41)(H,39,40).
What are the key properties of 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 614.87 g/mol, XLogP of 7.26, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenyldodecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).