tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate

C55H99N5O9 — CID 168852518

About tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate (PubChem CID 168852518) has the molecular formula C55H99N5O9 and a molecular weight of 974.42 g/mol. Its IUPAC name is tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
• PubChem CID: 168852518
• Molecular Formula: C55H99N5O9
• Molecular Weight: 974.42 g/mol
• Exact Mass: 973.74
• IUPAC Name: tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCOCCNC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)NCCOCCNC(=O)CCCCCCCCCCCCCCC)c1
• InChI: InChI=1S/C55H99N5O9/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-50(61)56-34-39-66-41-36-58-52(63)47-44-48(46-49(45-47)68-43-38-60-54(65)69-55(3,4)5)53(64)59-37-42-67-40-35-57-51(62)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h44-46H,6-43H2,1-5H3,(H,56,61)(H,57,62)(H,58,63)(H,59,64)(H,60,65)
• InChIKey: AJUGPCPMBCVXML-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 182.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.42
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate (CID 168852518) is tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate is CCCCCCCCCCCCCCCC(=O)NCCOCCNC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)NCCOCCNC(=O)CCCCCCCCCCCCCCC)c1.

What is the InChIKey of tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate?

The InChIKey is AJUGPCPMBCVXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H99N5O9/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-50(61)56-34-39-66-41-36-58-52(63)47-44-48(46-49(45-47)68-43-38-60-54(65)69-55(3,4)5)53(64)59-37-42-67-40-35-57-51(62)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h44-46H,6-43H2,1-5H3,(H,56,61)(H,57,62)(H,58,63)(H,59,64)(H,60,65).

What are the key properties of tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate?

tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate has a molecular weight of 974.42 g/mol, XLogP of 11.28, 46 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3,5-bis[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 168852518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).