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

C32H46N2O6 — CID 57185780

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

3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 57185780) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 57185780
• Molecular Formula: C32H46N2O6
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.34
• IUPAC Name: 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CC1(C)OCC(C)(C)C(C(=O)NC(CC(=O)O)C2CCCCC2NC(=O)C2(CC=Cc3ccccc3)CCC2)O1
• InChI: InChI=1S/C32H46N2O6/c1-30(2)21-39-31(3,4)40-27(30)28(37)33-25(20-26(35)36)23-15-8-9-16-24(23)34-29(38)32(18-11-19-32)17-10-14-22-12-6-5-7-13-22/h5-7,10,12-14,23-25,27H,8-9,11,15-21H2,1-4H3,(H,33,37)(H,34,38)(H,35,36)
• InChIKey: SPCGKFBWQMIUIV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 57185780) is 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CC1(C)OCC(C)(C)C(C(=O)NC(CC(=O)O)C2CCCCC2NC(=O)C2(CC=Cc3ccccc3)CCC2)O1.

What is the InChIKey of 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The InChIKey is SPCGKFBWQMIUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-30(2)21-39-31(3,4)40-27(30)28(37)33-25(20-26(35)36)23-15-8-9-16-24(23)34-29(38)32(18-11-19-32)17-10-14-22-12-6-5-7-13-22/h5-7,10,12-14,23-25,27H,8-9,11,15-21H2,1-4H3,(H,33,37)(H,34,38)(H,35,36).

What are the key properties of 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 554.73 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 57185780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).