2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C67H69N3O2S2 — CID 11366664

About 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 11366664) has the molecular formula C67H69N3O2S2 and a molecular weight of 1012.44 g/mol. Its IUPAC name is 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
• PubChem CID: 11366664
• Molecular Formula: C67H69N3O2S2
• Molecular Weight: 1012.44 g/mol
• Exact Mass: 1011.48
• IUPAC Name: 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
• SMILES: CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2CCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C67H69N3O2S2/c1-2-63(71)65-61(53-39-38-51-24-21-22-25-52(51)48-53)49-60-40-41-62(65)70(60)44-23-43-69(45-47-74-67(57-32-15-6-16-33-57,58-34-17-7-18-35-58)59-36-19-8-20-37-59)50-64(72)68-42-46-73-66(54-26-9-3-10-27-54,55-28-11-4-12-29-55)56-30-13-5-14-31-56/h3-22,24-39,48,60-62,65H,2,23,40-47,49-50H2,1H3,(H,68,72)
• InChIKey: YBBHHKXZDRHZRM-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.44
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?

The IUPAC name of 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 11366664) is 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

What is the SMILES notation for 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?

The canonical SMILES for 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2CCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?

The InChIKey is YBBHHKXZDRHZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H69N3O2S2/c1-2-63(71)65-61(53-39-38-51-24-21-22-25-52(51)48-53)49-60-40-41-62(65)70(60)44-23-43-69(45-47-74-67(57-32-15-6-16-33-57,58-34-17-7-18-35-58)59-36-19-8-20-37-59)50-64(72)68-42-46-73-66(54-26-9-3-10-27-54,55-28-11-4-12-29-55)56-30-13-5-14-31-56/h3-22,24-39,48,60-62,65H,2,23,40-47,49-50H2,1H3,(H,68,72).

What are the key properties of 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?

2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 1012.44 g/mol, XLogP of 14.01, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 11366664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).