tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate

C41H57ClN2O7S — CID 170540587

About tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate (PubChem CID 170540587) has the molecular formula C41H57ClN2O7S and a molecular weight of 757.43 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
• PubChem CID: 170540587
• Molecular Formula: C41H57ClN2O7S
• Molecular Weight: 757.43 g/mol
• Exact Mass: 756.36
• IUPAC Name: tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCOCCOCCOCCOCCCCCCCl
• InChI: InChI=1S/C41H57ClN2O7S/c1-40(2,3)51-39(46)44-37(38(45)43-24-26-48-28-30-50-32-31-49-29-27-47-25-16-5-4-15-23-42)33-52-41(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-14,17-22,37H,4-5,15-16,23-33H2,1-3H3,(H,43,45)(H,44,46)/t37-/m0/s1
• InChIKey: GHXLONVVJIBZTQ-QNGWXLTQSA-N
• XLogP: 7.59
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.43
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate (CID 170540587) is tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCOCCOCCOCCOCCCCCCCl.

What is the InChIKey of tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?

The InChIKey is GHXLONVVJIBZTQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H57ClN2O7S/c1-40(2,3)51-39(46)44-37(38(45)43-24-26-48-28-30-50-32-31-49-29-27-47-25-16-5-4-15-23-42)33-52-41(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-14,17-22,37H,4-5,15-16,23-33H2,1-3H3,(H,43,45)(H,44,46)/t37-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate has a molecular weight of 757.43 g/mol, XLogP of 7.59, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 170540587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).