2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C48H49N3O2S2 — CID 46178886

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCN(C)C(=O)CN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H49N3O2S2/c1-50(2)46(53)38-51(34-36-55-48(42-27-15-6-16-28-42,43-29-17-7-18-30-43)44-31-19-8-20-32-44)37-45(52)49-33-35-54-47(39-21-9-3-10-22-39,40-23-11-4-12-24-40)41-25-13-5-14-26-41/h3-32H,33-38H2,1-2H3,(H,49,52)
InChIKeySOZKVTDAQLSUEG-UHFFFAOYSA-N
MW764.07 g/mol
LogP8.94
Rot. Bonds18

About 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 46178886) has the molecular formula C48H49N3O2S2 and a molecular weight of 764.07 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID46178886
Molecular FormulaC48H49N3O2S2
Molecular Weight764.07 g/mol
Exact Mass763.33
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCN(C)C(=O)CN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H49N3O2S2/c1-50(2)46(53)38-51(34-36-55-48(42-27-15-6-16-28-42,43-29-17-7-18-30-43)44-31-19-8-20-32-44)37-45(52)49-33-35-54-47(39-21-9-3-10-22-39,40-23-11-4-12-24-40)41-25-13-5-14-26-41/h3-32H,33-38H2,1-2H3,(H,49,52)
InChIKeySOZKVTDAQLSUEG-UHFFFAOYSA-N
XLogP8.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.07
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 46178886) is 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is CN(C)C(=O)CN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is SOZKVTDAQLSUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N3O2S2/c1-50(2)46(53)38-51(34-36-55-48(42-27-15-6-16-28-42,43-29-17-7-18-30-43)44-31-19-8-20-32-44)37-45(52)49-33-35-54-47(39-21-9-3-10-22-39,40-23-11-4-12-24-40)41-25-13-5-14-26-41/h3-32H,33-38H2,1-2H3,(H,49,52).
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 764.07 g/mol, XLogP of 8.94, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 46178886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).