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

C32H40N2O7 — CID 71586202

IUPAC4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C32H40N2O7/c1-21(25-8-10-27-26(18-25)13-15-40-27)33(19-22-3-6-24(7-4-22)32(37)38)20-23-5-9-28(29(17-23)39-2)41-16-14-34-30(35)11-12-31(34)36/h5,8-10,17-18,21-22,24H,3-4,6-7,11-16,19-20H2,1-2H3,(H,37,38)/t21-,22?,24?/m1/s1
InChIKeyWDNRFEUNXWKOAC-ZLHNRXBCSA-N
MW564.68 g/mol
LogP4.61
Rot. Bonds12

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

4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71586202) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID71586202
Molecular FormulaC32H40N2O7
Molecular Weight564.68 g/mol
Exact Mass564.28
IUPAC Name4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CN(CC2CCC(C(=O)O)CC2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C32H40N2O7/c1-21(25-8-10-27-26(18-25)13-15-40-27)33(19-22-3-6-24(7-4-22)32(37)38)20-23-5-9-28(29(17-23)39-2)41-16-14-34-30(35)11-12-31(34)36/h5,8-10,17-18,21-22,24H,3-4,6-7,11-16,19-20H2,1-2H3,(H,37,38)/t21-,22?,24?/m1/s1
InChIKeyWDNRFEUNXWKOAC-ZLHNRXBCSA-N
XLogP4.61
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71586202) is 4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1cc(CN(CC2CCC(C(=O)O)CC2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of 4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WDNRFEUNXWKOAC-ZLHNRXBCSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-21(25-8-10-27-26(18-25)13-15-40-27)33(19-22-3-6-24(7-4-22)32(37)38)20-23-5-9-28(29(17-23)39-2)41-16-14-34-30(35)11-12-31(34)36/h5,8-10,17-18,21-22,24H,3-4,6-7,11-16,19-20H2,1-2H3,(H,37,38)/t21-,22?,24?/m1/s1.
What are the key properties of 4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71586202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).