N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide

C44H42N2OS2 — CID 11456665

IUPACN-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
SMILESO=C(CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2/c47-42(46-32-34-49-44(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)35-45-31-33-48-43(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38/h1-30,45H,31-35H2,(H,46,47)
InChIKeyUJJGSOZODOOWSP-UHFFFAOYSA-N
MW678.97 g/mol
LogP9.14
Rot. Bonds16

About N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide

N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide (PubChem CID 11456665) has the molecular formula C44H42N2OS2 and a molecular weight of 678.97 g/mol. Its IUPAC name is N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide.

Molecular Properties

Compound NameN-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
PubChem CID11456665
Molecular FormulaC44H42N2OS2
Molecular Weight678.97 g/mol
Exact Mass678.27
IUPAC NameN-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
SMILESO=C(CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2/c47-42(46-32-34-49-44(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)35-45-31-33-48-43(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38/h1-30,45H,31-35H2,(H,46,47)
InChIKeyUJJGSOZODOOWSP-UHFFFAOYSA-N
XLogP9.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide?
The IUPAC name of N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide (CID 11456665) is N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide.
What is the SMILES notation for N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide?
The canonical SMILES for N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide is O=C(CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide?
The InChIKey is UJJGSOZODOOWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2OS2/c47-42(46-32-34-49-44(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)35-45-31-33-48-43(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38/h1-30,45H,31-35H2,(H,46,47).
What are the key properties of N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide?
N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide has a molecular weight of 678.97 g/mol, XLogP of 9.14, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide is sourced from PubChem (CID 11456665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).