tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid

C52H78N2O11 — CID 87617734

About tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid

tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid (PubChem CID 87617734) has the molecular formula C52H78N2O11 and a molecular weight of 907.20 g/mol. Its IUPAC name is tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid
• PubChem CID: 87617734
• Molecular Formula: C52H78N2O11
• Molecular Weight: 907.20 g/mol
• Exact Mass: 906.56
• IUPAC Name: tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(CCCCCCCCCCC(=O)NCCCC(=O)O)cc1.CC(C)(C)OC(=O)c1ccc(CCCCCCCCCCC(=O)ON2C(=O)CCC2=O)cc1
• InChI: InChI=1S/C26H37NO6.C26H41NO5/c1-26(2,3)32-25(31)21-16-14-20(15-17-21)12-10-8-6-4-5-7-9-11-13-24(30)33-27-22(28)18-19-23(27)29;1-26(2,3)32-25(31)22-18-16-21(17-19-22)13-10-8-6-4-5-7-9-11-14-23(28)27-20-12-15-24(29)30/h14-17H,4-13,18-19H2,1-3H3;16-19H,4-15,20H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: XSABNZGBISTKMV-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 182.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.20
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid?

The IUPAC name of tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid (CID 87617734) is tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid.

What is the SMILES notation for tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid?

The canonical SMILES for tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid is CC(C)(C)OC(=O)c1ccc(CCCCCCCCCCC(=O)NCCCC(=O)O)cc1.CC(C)(C)OC(=O)c1ccc(CCCCCCCCCCC(=O)ON2C(=O)CCC2=O)cc1.

What is the InChIKey of tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid?

The InChIKey is XSABNZGBISTKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6.C26H41NO5/c1-26(2,3)32-25(31)21-16-14-20(15-17-21)12-10-8-6-4-5-7-9-11-13-24(30)33-27-22(28)18-19-23(27)29;1-26(2,3)32-25(31)22-18-16-21(17-19-22)13-10-8-6-4-5-7-9-11-14-23(28)27-20-12-15-24(29)30/h14-17H,4-13,18-19H2,1-3H3;16-19H,4-15,20H2,1-3H3,(H,27,28)(H,29,30).

What are the key properties of tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid?

tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid has a molecular weight of 907.20 g/mol, XLogP of 10.98, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid is sourced from PubChem (CID 87617734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).