2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid

C29H32N2O3 — CID 134332524

IUPAC2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C(=O)NC(C)(C)c2ccccc2)C3)cc1
InChIInChI=1S/C29H32N2O3/c1-18-11-13-21(14-12-18)27-20(3)25-17-31(16-24(25)19(2)23(27)15-26(32)33)28(34)30-29(4,5)22-9-7-6-8-10-22/h6-14H,15-17H2,1-5H3,(H,30,34)(H,32,33)
InChIKeyAUNOPYOHYBUCIX-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.87
Rot. Bonds5

About 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid

2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332524) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID134332524
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C(=O)NC(C)(C)c2ccccc2)C3)cc1
InChIInChI=1S/C29H32N2O3/c1-18-11-13-21(14-12-18)27-20(3)25-17-31(16-24(25)19(2)23(27)15-26(32)33)28(34)30-29(4,5)22-9-7-6-8-10-22/h6-14H,15-17H2,1-5H3,(H,30,34)(H,32,33)
InChIKeyAUNOPYOHYBUCIX-UHFFFAOYSA-N
XLogP5.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332524) is 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CN(C(=O)NC(C)(C)c2ccccc2)C3)cc1.
What is the InChIKey of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is AUNOPYOHYBUCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-18-11-13-21(14-12-18)27-20(3)25-17-31(16-24(25)19(2)23(27)15-26(32)33)28(34)30-29(4,5)22-9-7-6-8-10-22/h6-14H,15-17H2,1-5H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 456.59 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).