tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate

C34H65BrN2O7 — CID 167312672

About tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate

tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate (PubChem CID 167312672) has the molecular formula C34H65BrN2O7 and a molecular weight of 693.80 g/mol. Its IUPAC name is tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate.

Molecular Properties

• Compound Name: tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
• PubChem CID: 167312672
• Molecular Formula: C34H65BrN2O7
• Molecular Weight: 693.80 g/mol
• Exact Mass: 692.40
• IUPAC Name: tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CBr
• InChI: InChI=1S/C34H65BrN2O7/c1-34(2,3)44-33(40)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-31(38)36-22-24-41-26-28-43-29-27-42-25-23-37-32(39)30-35/h4-30H2,1-3H3,(H,36,38)(H,37,39)
• InChIKey: ZBKVTGLKYQDYRM-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate?

The IUPAC name of tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate (CID 167312672) is tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate.

What is the SMILES notation for tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate?

The canonical SMILES for tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CBr.

What is the InChIKey of tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate?

The InChIKey is ZBKVTGLKYQDYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65BrN2O7/c1-34(2,3)44-33(40)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-31(38)36-22-24-41-26-28-43-29-27-42-25-23-37-32(39)30-35/h4-30H2,1-3H3,(H,36,38)(H,37,39).

What are the key properties of tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate?

tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate has a molecular weight of 693.80 g/mol, XLogP of 7.03, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate is sourced from PubChem (CID 167312672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).