[1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate

C23H32N2O9S — CID 118891118

About [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate

[1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 118891118) has the molecular formula C23H32N2O9S and a molecular weight of 512.58 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

• Compound Name: [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
• PubChem CID: 118891118
• Molecular Formula: C23H32N2O9S
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.18
• IUPAC Name: [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
• SMILES: CC(C)(C)OC(=O)NCCCCCC(CS(=O)(=O)c1ccccc1)OC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C23H32N2O9S/c1-23(2,3)33-21(28)24-15-9-5-6-10-17(16-35(30,31)18-11-7-4-8-12-18)32-22(29)34-25-19(26)13-14-20(25)27/h4,7-8,11-12,17H,5-6,9-10,13-16H2,1-3H3,(H,24,28)
• InChIKey: KNAGKHVWJZGUSF-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate?

The IUPAC name of [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate (CID 118891118) is [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate.

What is the SMILES notation for [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate?

The canonical SMILES for [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate is CC(C)(C)OC(=O)NCCCCCC(CS(=O)(=O)c1ccccc1)OC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate?

The InChIKey is KNAGKHVWJZGUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O9S/c1-23(2,3)33-21(28)24-15-9-5-6-10-17(16-35(30,31)18-11-7-4-8-12-18)32-22(29)34-25-19(26)13-14-20(25)27/h4,7-8,11-12,17H,5-6,9-10,13-16H2,1-3H3,(H,24,28).

What are the key properties of [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate?

[1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 512.58 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(benzenesulfonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 118891118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).