3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid

C32H28N2O5 — CID 67307027

IUPAC3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3)cc2C1=O
InChIInChI=1S/C32H28N2O5/c1-20(2)29(32(37)38)34-19-24-9-8-23(18-28(24)31(34)36)21-10-14-25(15-11-21)33-30(35)22-12-16-27(17-13-22)39-26-6-4-3-5-7-26/h3-18,20,29H,19H2,1-2H3,(H,33,35)(H,37,38)
InChIKeyUCECBDODFXFWCQ-UHFFFAOYSA-N
MW520.59 g/mol
LogP6.46
Rot. Bonds8

About 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid

3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid (PubChem CID 67307027) has the molecular formula C32H28N2O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
PubChem CID67307027
Molecular FormulaC32H28N2O5
Molecular Weight520.59 g/mol
Exact Mass520.20
IUPAC Name3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3)cc2C1=O
InChIInChI=1S/C32H28N2O5/c1-20(2)29(32(37)38)34-19-24-9-8-23(18-28(24)31(34)36)21-10-14-25(15-11-21)33-30(35)22-12-16-27(17-13-22)39-26-6-4-3-5-7-26/h3-18,20,29H,19H2,1-2H3,(H,33,35)(H,37,38)
InChIKeyUCECBDODFXFWCQ-UHFFFAOYSA-N
XLogP6.46
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[3-oxo-5-[4-[(3-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 70975320
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306030
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 70975248
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306243
2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306285
3-methyl-2-[3-oxo-5-[4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67308322
(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67308447
3-methyl-2-[3-oxo-5-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307038
2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307004

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid (CID 67307027) is 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid is CC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3)cc2C1=O.
What is the InChIKey of 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
The InChIKey is UCECBDODFXFWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O5/c1-20(2)29(32(37)38)34-19-24-9-8-23(18-28(24)31(34)36)21-10-14-25(15-11-21)33-30(35)22-12-16-27(17-13-22)39-26-6-4-3-5-7-26/h3-18,20,29H,19H2,1-2H3,(H,33,35)(H,37,38).
What are the key properties of 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid?
3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid has a molecular weight of 520.59 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid is sourced from PubChem (CID 67307027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).