(2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide

C28H32N4O5 — CID 162769907

About (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide

(2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide (PubChem CID 162769907) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide
• PubChem CID: 162769907
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide
• SMILES: CCC(=O)N[C@@H](CCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H32N4O5/c1-2-24(33)30-22(26(35)29-16-18-8-4-3-5-9-18)13-7-11-19-10-6-12-20-21(19)17-32(28(20)37)23-14-15-25(34)31-27(23)36/h3-6,8-10,12,22-23H,2,7,11,13-17H2,1H3,(H,29,35)(H,30,33)(H,31,34,36)/t22-,23?/m0/s1
• InChIKey: MVYAUTWZSZFDOQ-NQCNTLBGSA-N
• XLogP: 1.98
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide?

The IUPAC name of (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide (CID 162769907) is (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide.

What is the SMILES notation for (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide?

The canonical SMILES for (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide is CCC(=O)N[C@@H](CCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)NCc1ccccc1.

What is the InChIKey of (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide?

The InChIKey is MVYAUTWZSZFDOQ-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-2-24(33)30-22(26(35)29-16-18-8-4-3-5-9-18)13-7-11-19-10-6-12-20-21(19)17-32(28(20)37)23-14-15-25(34)31-27(23)36/h3-6,8-10,12,22-23H,2,7,11,13-17H2,1H3,(H,29,35)(H,30,33)(H,31,34,36)/t22-,23?/m0/s1.

What are the key properties of (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide?

(2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide has a molecular weight of 504.59 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-(propanoylamino)pentanamide is sourced from PubChem (CID 162769907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).