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

C31H38N2O7 — CID 122501130

IUPAC(3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(CN(C[C@@H]2CCC(C(=O)O)C2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C31H38N2O7/c1-20(23-6-8-26-24(17-23)11-13-39-26)32(18-21-3-5-25(15-21)31(36)37)19-22-4-7-27(28(16-22)38-2)40-14-12-33-29(34)9-10-30(33)35/h4,6-8,16-17,20-21,25H,3,5,9-15,18-19H2,1-2H3,(H,36,37)/t20?,21-,25?/m1/s1
InChIKeyMHGGANHEFSULJO-YOOZRZFBSA-N
MW550.65 g/mol
LogP4.22
Rot. Bonds12

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

(3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 122501130) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID122501130
Molecular FormulaC31H38N2O7
Molecular Weight550.65 g/mol
Exact Mass550.27
IUPAC Name(3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(CN(C[C@@H]2CCC(C(=O)O)C2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
InChIInChI=1S/C31H38N2O7/c1-20(23-6-8-26-24(17-23)11-13-39-26)32(18-21-3-5-25(15-21)31(36)37)19-22-4-7-27(28(16-22)38-2)40-14-12-33-29(34)9-10-30(33)35/h4,6-8,16-17,20-21,25H,3,5,9-15,18-19H2,1-2H3,(H,36,37)/t20?,21-,25?/m1/s1
InChIKeyMHGGANHEFSULJO-YOOZRZFBSA-N
XLogP4.22
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid (CID 122501130) is (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid is COc1cc(CN(C[C@@H]2CCC(C(=O)O)C2)C(C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.
What is the InChIKey of (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is MHGGANHEFSULJO-YOOZRZFBSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-20(23-6-8-26-24(17-23)11-13-39-26)32(18-21-3-5-25(15-21)31(36)37)19-22-4-7-27(28(16-22)38-2)40-14-12-33-29(34)9-10-30(33)35/h4,6-8,16-17,20-21,25H,3,5,9-15,18-19H2,1-2H3,(H,36,37)/t20?,21-,25?/m1/s1.
What are the key properties of (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid?
(3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 550.65 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 122501130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).