5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid

C22H26N2O9S — CID 155647637

About 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid

5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid (PubChem CID 155647637) has the molecular formula C22H26N2O9S and a molecular weight of 494.52 g/mol. Its IUPAC name is 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid
• PubChem CID: 155647637
• Molecular Formula: C22H26N2O9S
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.14
• IUPAC Name: 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid
• SMILES: CC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
• InChI: InChI=1S/C22H26N2O9S/c1-22(2,3)33-21(29)20(28)15-9-8-14(13-16(15)34(30,31)32)23-17(25)7-5-4-6-12-24-18(26)10-11-19(24)27/h8-11,13H,4-7,12H2,1-3H3,(H,23,25)(H,30,31,32)
• InChIKey: QMPMDZOVJUUHAV-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 164.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid?

The IUPAC name of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid (CID 155647637) is 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid.

What is the SMILES notation for 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid?

The canonical SMILES for 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid is CC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O.

What is the InChIKey of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid?

The InChIKey is QMPMDZOVJUUHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O9S/c1-22(2,3)33-21(29)20(28)15-9-8-14(13-16(15)34(30,31)32)23-17(25)7-5-4-6-12-24-18(26)10-11-19(24)27/h8-11,13H,4-7,12H2,1-3H3,(H,23,25)(H,30,31,32).

What are the key properties of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid?

5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid has a molecular weight of 494.52 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid is sourced from PubChem (CID 155647637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).