(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C28H28N2O4 — CID 67306030

IUPAC(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)cc2)cc1
InChIInChI=1S/C28H28N2O4/c1-4-18-5-7-20(8-6-18)26(31)29-23-13-11-19(12-14-23)21-9-10-22-16-30(27(32)24(22)15-21)25(17(2)3)28(33)34/h5-15,17,25H,4,16H2,1-3H3,(H,29,31)(H,33,34)/t25-/m0/s1
InChIKeyDJQZODISXVLVDF-VWLOTQADSA-N
MW456.54 g/mol
LogP5.23
Rot. Bonds7

About (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67306030) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67306030
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)cc2)cc1
InChIInChI=1S/C28H28N2O4/c1-4-18-5-7-20(8-6-18)26(31)29-23-13-11-19(12-14-23)21-9-10-22-16-30(27(32)24(22)15-21)25(17(2)3)28(33)34/h5-15,17,25H,4,16H2,1-3H3,(H,29,31)(H,33,34)/t25-/m0/s1
InChIKeyDJQZODISXVLVDF-VWLOTQADSA-N
XLogP5.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67306030) is (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N([C@H](C(=O)O)C(C)C)C4)cc2)cc1.
What is the InChIKey of (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is DJQZODISXVLVDF-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-4-18-5-7-20(8-6-18)26(31)29-23-13-11-19(12-14-23)21-9-10-22-16-30(27(32)24(22)15-21)25(17(2)3)28(33)34/h5-15,17,25H,4,16H2,1-3H3,(H,29,31)(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 456.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67306030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).