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

C56H101N5O9 — CID 170018173

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

tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate (PubChem CID 170018173) has the molecular formula C56H101N5O9 and a molecular weight of 988.45 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate
• PubChem CID: 170018173
• Molecular Formula: C56H101N5O9
• Molecular Weight: 988.45 g/mol
• Exact Mass: 987.76
• IUPAC Name: tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCOCCCNC(=O)c1cc(OCCNC(=O)OC(C)(C)C)cc(C(=O)NCCOCCNC(=O)CCCCCCCCCCCCCCC)c1
• InChI: InChI=1S/C56H101N5O9/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-51(62)57-36-41-67-40-32-35-59-53(64)48-45-49(47-50(46-48)69-44-39-61-55(66)70-56(3,4)5)54(65)60-38-43-68-42-37-58-52(63)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h45-47H,6-44H2,1-5H3,(H,57,62)(H,58,63)(H,59,64)(H,60,65)(H,61,66)
• InChIKey: JRWFRHAVRDGTCJ-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 182.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.45
LogP ≤ 5	11.67
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-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate (CID 170018173) is tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate is CCCCCCCCCCCCCCCC(=O)NCCOCCCNC(=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-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate?

The InChIKey is JRWFRHAVRDGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H101N5O9/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-51(62)57-36-41-67-40-32-35-59-53(64)48-45-49(47-50(46-48)69-44-39-61-55(66)70-56(3,4)5)54(65)60-38-43-68-42-37-58-52(63)34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h45-47H,6-44H2,1-5H3,(H,57,62)(H,58,63)(H,59,64)(H,60,65)(H,61,66).

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

tert-butyl N-[2-[3-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate has a molecular weight of 988.45 g/mol, XLogP of 11.67, 47 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-[2-[2-(hexadecanoylamino)ethoxy]ethylcarbamoyl]-5-[3-[2-(hexadecanoylamino)ethoxy]propylcarbamoyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 170018173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).