3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate

C38H58N2O9 — CID 87456166

About 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate

3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 87456166) has the molecular formula C38H58N2O9 and a molecular weight of 686.89 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 87456166
• Molecular Formula: C38H58N2O9
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.41
• IUPAC Name: 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H58N2O9/c1-37(2,3)47-34(44)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-31(41)39-30-24-23-28(27-29(30)36(46)48-38(4,5)6)35(45)49-40-32(42)25-26-33(40)43/h23-24,27H,7-22,25-26H2,1-6H3,(H,39,41)
• InChIKey: ORNSULDLFTYVJC-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 145.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	8.38
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 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate (CID 87456166) is 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1C(=O)OC(C)(C)C.

What is the InChIKey of 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is ORNSULDLFTYVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N2O9/c1-37(2,3)47-34(44)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-31(41)39-30-24-23-28(27-29(30)36(46)48-38(4,5)6)35(45)49-40-32(42)25-26-33(40)43/h23-24,27H,7-22,25-26H2,1-6H3,(H,39,41).

What are the key properties of 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate?

3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 686.89 g/mol, XLogP of 8.38, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) 4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 87456166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).