4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C32H40N2O6 — CID 71586395

IUPAC4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C32H40N2O6/c1-21-17-24(5-9-28(21)40-16-14-34-30(35)11-12-31(34)36)20-33(19-23-3-6-25(7-4-23)32(37)38)22(2)26-8-10-29-27(18-26)13-15-39-29/h5,8-10,17-18,22-23,25H,3-4,6-7,11-16,19-20H2,1-2H3,(H,37,38)
InChIKeyGOJPYQNCTKROCF-UHFFFAOYSA-N
MW548.68 g/mol
LogP4.91
Rot. Bonds11

About 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71586395) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID71586395
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Name4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C32H40N2O6/c1-21-17-24(5-9-28(21)40-16-14-34-30(35)11-12-31(34)36)20-33(19-23-3-6-25(7-4-23)32(37)38)22(2)26-8-10-29-27(18-26)13-15-39-29/h5,8-10,17-18,22-23,25H,3-4,6-7,11-16,19-20H2,1-2H3,(H,37,38)
InChIKeyGOJPYQNCTKROCF-UHFFFAOYSA-N
XLogP4.91
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71586395) is 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(CN(CC2CCC(C(=O)O)CC2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GOJPYQNCTKROCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-21-17-24(5-9-28(21)40-16-14-34-30(35)11-12-31(34)36)20-33(19-23-3-6-25(7-4-23)32(37)38)22(2)26-8-10-29-27(18-26)13-15-39-29/h5,8-10,17-18,22-23,25H,3-4,6-7,11-16,19-20H2,1-2H3,(H,37,38).
What are the key properties of 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 548.68 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71586395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).