2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid

C38H37N3O6 — CID 159874615

About 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid

2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid (PubChem CID 159874615) has the molecular formula C38H37N3O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid
• PubChem CID: 159874615
• Molecular Formula: C38H37N3O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.27
• IUPAC Name: 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid
• SMILES: O=C(CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C38H37N3O6/c42-33(23-27(38(46)47)21-25-11-4-1-5-12-25)31(22-26-13-6-2-7-14-26)39-34(43)24-41-36(44)29-16-10-15-28-32(40-19-8-3-9-20-40)18-17-30(35(28)29)37(41)45/h1-2,4-7,10-18,27,31H,3,8-9,19-24H2,(H,39,43)(H,46,47)
• InChIKey: NSSZJXVWUYNLDZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid?

The IUPAC name of 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid (CID 159874615) is 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid.

What is the SMILES notation for 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid?

The canonical SMILES for 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid is O=C(CN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid?

The InChIKey is NSSZJXVWUYNLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O6/c42-33(23-27(38(46)47)21-25-11-4-1-5-12-25)31(22-26-13-6-2-7-14-26)39-34(43)24-41-36(44)29-16-10-15-28-32(40-19-8-3-9-20-40)18-17-30(35(28)29)37(41)45/h1-2,4-7,10-18,27,31H,3,8-9,19-24H2,(H,39,43)(H,46,47).

What are the key properties of 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid?

2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid has a molecular weight of 631.73 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-[[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)acetyl]amino]-4-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 159874615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).