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

C36H48N2O6 — CID 57194589

IUPAC3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2C(CC(=O)O)C2CCCCC2NC(=O)C2(CC=Cc3ccccc3)CCC2)O1
InChIInChI=1S/C36H48N2O6/c1-34(2)23-43-35(3,4)44-32(34)31(41)26-17-21-37-30(26)27(22-29(39)40)25-15-8-9-16-28(25)38-33(42)36(19-11-20-36)18-10-14-24-12-6-5-7-13-24/h5-7,10,12-14,17,21,25,27-28,32,37H,8-9,11,15-16,18-20,22-23H2,1-4H3,(H,38,42)(H,39,40)
InChIKeyNCZCVOBJUMDXHV-UHFFFAOYSA-N
MW604.79 g/mol
LogP6.88
Rot. Bonds11

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

3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57194589) has the molecular formula C36H48N2O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID57194589
Molecular FormulaC36H48N2O6
Molecular Weight604.79 g/mol
Exact Mass604.35
IUPAC Name3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2C(CC(=O)O)C2CCCCC2NC(=O)C2(CC=Cc3ccccc3)CCC2)O1
InChIInChI=1S/C36H48N2O6/c1-34(2)23-43-35(3,4)44-32(34)31(41)26-17-21-37-30(26)27(22-29(39)40)25-15-8-9-16-28(25)38-33(42)36(19-11-20-36)18-10-14-24-12-6-5-7-13-24/h5-7,10,12-14,17,21,25,27-28,32,37H,8-9,11,15-16,18-20,22-23H2,1-4H3,(H,38,42)(H,39,40)
InChIKeyNCZCVOBJUMDXHV-UHFFFAOYSA-N
XLogP6.88
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57194589) is 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2C(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-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is NCZCVOBJUMDXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O6/c1-34(2)23-43-35(3,4)44-32(34)31(41)26-17-21-37-30(26)27(22-29(39)40)25-15-8-9-16-28(25)38-33(42)36(19-11-20-36)18-10-14-24-12-6-5-7-13-24/h5-7,10,12-14,17,21,25,27-28,32,37H,8-9,11,15-16,18-20,22-23H2,1-4H3,(H,38,42)(H,39,40).
What are the key properties of 3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
3-[2-[[1-(3-phenylprop-2-enyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 604.79 g/mol, XLogP of 6.88, 11 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-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57194589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).