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

C32H46N2O6 — CID 19893708

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

2-[1-[[1-[(E)-3-phenylprop-2-enyl]cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893708) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is 2-[1-[[1-[(E)-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: 2-[1-[[1-[(E)-3-phenylprop-2-enyl]cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 19893708
• Molecular Formula: C32H46N2O6
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.34
• IUPAC Name: 2-[1-[[1-[(E)-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)NCC(C(=O)O)C2(NC(=O)C3(C/C=C/c4ccccc4)CCC3)CCCCC2)O1
• InChI: InChI=1S/C32H46N2O6/c1-29(2)22-39-30(3,4)40-25(29)26(35)33-21-24(27(36)37)32(19-9-6-10-20-32)34-28(38)31(17-12-18-31)16-11-15-23-13-7-5-8-14-23/h5,7-8,11,13-15,24-25H,6,9-10,12,16-22H2,1-4H3,(H,33,35)(H,34,38)(H,36,37)/b15-11+
• InChIKey: YWRMSJUIWMUAMZ-RVDMUPIBSA-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 2-[1-[[1-[(E)-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 2-[1-[[1-[(E)-3-phenylprop-2-enyl]cyclobutanecarbonyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893708) is 2-[1-[[1-[(E)-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 2-[1-[[1-[(E)-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 2-[1-[[1-[(E)-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)NCC(C(=O)O)C2(NC(=O)C3(C/C=C/c4ccccc4)CCC3)CCCCC2)O1.

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

The InChIKey is YWRMSJUIWMUAMZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-29(2)22-39-30(3,4)40-25(29)26(35)33-21-24(27(36)37)32(19-9-6-10-20-32)34-28(38)31(17-12-18-31)16-11-15-23-13-7-5-8-14-23/h5,7-8,11,13-15,24-25H,6,9-10,12,16-22H2,1-4H3,(H,33,35)(H,34,38)(H,36,37)/b15-11+.

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

2-[1-[[1-[(E)-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 2-[1-[[1-[(E)-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 19893708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).