methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C28H26N4O4 — CID 131731508

About methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 131731508) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
• PubChem CID: 131731508
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
• SMILES: COC(=O)[C@H](C(C)C)N1Cc2cc(-c3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)ccc2C1=O
• InChI: InChI=1S/C28H26N4O4/c1-17(2)25(27(34)36-3)32-16-21-14-20(9-12-24(21)26(32)33)19-7-10-22(11-8-19)30-28(35)31-23-6-4-5-18(13-23)15-29/h4-14,17,25H,16H2,1-3H3,(H2,30,31,35)/t25-/m0/s1
• InChIKey: IDWRCAOKCNSPAX-VWLOTQADSA-N
• XLogP: 5.02
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 131731508) is methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2cc(-c3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)ccc2C1=O.

What is the InChIKey of methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The InChIKey is IDWRCAOKCNSPAX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-17(2)25(27(34)36-3)32-16-21-14-20(9-12-24(21)26(32)33)19-7-10-22(11-8-19)30-28(35)31-23-6-4-5-18(13-23)15-29/h4-14,17,25H,16H2,1-3H3,(H2,30,31,35)/t25-/m0/s1.

What are the key properties of methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 482.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 131731508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).