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

C32H44N2O7 — CID 57130518

IUPAC3-[2-[[1-(furan-2-ylmethyl)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(Cc3ccco3)CCC2)O1
InChIInChI=1S/C32H44N2O7/c1-30(2)19-40-31(3,4)41-28(30)27(37)22-12-15-33-26(22)23(17-25(35)36)21-10-5-6-11-24(21)34-29(38)32(13-8-14-32)18-20-9-7-16-39-20/h7,9,12,15-16,21,23-24,28,33H,5-6,8,10-11,13-14,17-19H2,1-4H3,(H,34,38)(H,35,36)
InChIKeyWOWXFEAEVNIZSM-UHFFFAOYSA-N
MW568.71 g/mol
LogP5.61
Rot. Bonds10

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

3-[2-[[1-(furan-2-ylmethyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57130518) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is 3-[2-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID57130518
Molecular FormulaC32H44N2O7
Molecular Weight568.71 g/mol
Exact Mass568.31
IUPAC Name3-[2-[[1-(furan-2-ylmethyl)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(Cc3ccco3)CCC2)O1
InChIInChI=1S/C32H44N2O7/c1-30(2)19-40-31(3,4)41-28(30)27(37)22-12-15-33-26(22)23(17-25(35)36)21-10-5-6-11-24(21)34-29(38)32(13-8-14-32)18-20-9-7-16-39-20/h7,9,12,15-16,21,23-24,28,33H,5-6,8,10-11,13-14,17-19H2,1-4H3,(H,34,38)(H,35,36)
InChIKeyWOWXFEAEVNIZSM-UHFFFAOYSA-N
XLogP5.61
TPSA130.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57130518) is 3-[2-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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(Cc3ccco3)CCC2)O1.
What is the InChIKey of 3-[2-[[1-(furan-2-ylmethyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is WOWXFEAEVNIZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-30(2)19-40-31(3,4)41-28(30)27(37)22-12-15-33-26(22)23(17-25(35)36)21-10-5-6-11-24(21)34-29(38)32(13-8-14-32)18-20-9-7-16-39-20/h7,9,12,15-16,21,23-24,28,33H,5-6,8,10-11,13-14,17-19H2,1-4H3,(H,34,38)(H,35,36).
What are the key properties of 3-[2-[[1-(furan-2-ylmethyl)cyclobutanecarbonyl]amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
3-[2-[[1-(furan-2-ylmethyl)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 568.71 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(furan-2-ylmethyl)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 57130518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).