2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid

C27H30N2O5 — CID 67661734

IUPAC2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
SMILESCC(C)CC1(CC(=O)O)C(=O)N(Cc2ccccc2)CC1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H30N2O5/c1-18(2)14-27(15-23(30)31)20(17-28(26(27)34)16-19-8-4-3-5-9-19)12-13-29-24(32)21-10-6-7-11-22(21)25(29)33/h3-11,18,20H,12-17H2,1-2H3,(H,30,31)
InChIKeyNFHGRZRIIKTNSV-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.84
Rot. Bonds9

About 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid

2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 67661734) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID67661734
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid
SMILESCC(C)CC1(CC(=O)O)C(=O)N(Cc2ccccc2)CC1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H30N2O5/c1-18(2)14-27(15-23(30)31)20(17-28(26(27)34)16-19-8-4-3-5-9-19)12-13-29-24(32)21-10-6-7-11-22(21)25(29)33/h3-11,18,20H,12-17H2,1-2H3,(H,30,31)
InChIKeyNFHGRZRIIKTNSV-UHFFFAOYSA-N
XLogP3.84
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
CID 1714918
2-[7-Oxo-7-(3-phenyl-1-pyrrolidinyl)heptyl]isoindole-1,3-dione
CID 3148600
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylbutanoic acid
CID 3534703
2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]-1H-isoindole-1,3(2H)-dione
CID 662741
2-[7-(5-Carboxy-1,3-dioxo-2,3-dihydro-1H-isoindol-2-YL)heptyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 3100254
2,6-Bis(1,3-dioxoisoindolin-2-yl)hexanoic acid
CID 240010
Bis-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-dimethyl-ammonium; bromide
CID 10767691
2-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
CID 163852511
2-[3-[3-(1,3-Dioxoisoindol-2-yl)propyl-methylamino]propyl]isoindole-1,3-dione
CID 1107351
(1S, 2R)-2-[(1.3-Dihydro-1.3-dioxo-2H-isoindol-2-yl)methyl]-N,N-diethyl-1-phenylcyclopropanecarboxamide
CID 9929573
Oxeatamide A
CID 101888832
(2R)-2-[2-(2-methylpropyl)-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3H-isoindol-4-yl]propanoic acid
CID 101888836

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid (CID 67661734) is 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid is CC(C)CC1(CC(=O)O)C(=O)N(Cc2ccccc2)CC1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is NFHGRZRIIKTNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-18(2)14-27(15-23(30)31)20(17-28(26(27)34)16-19-8-4-3-5-9-19)12-13-29-24(32)21-10-6-7-11-22(21)25(29)33/h3-11,18,20H,12-17H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid?
2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 462.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methylpropyl)-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 67661734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).