4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one

C44H42N2OS2 — CID 23071517

IUPAC4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one
SMILESNCC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2/c45-33-42(49-44(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)41(47)34-46-31-32-48-43(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,42,46H,31-34,45H2
InChIKeyVJTMXOPUIAMAOZ-UHFFFAOYSA-N
MW678.97 g/mol
LogP8.92
Rot. Bonds16

About 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one

4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one (PubChem CID 23071517) has the molecular formula C44H42N2OS2 and a molecular weight of 678.97 g/mol. Its IUPAC name is 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one.

Molecular Properties

Compound Name4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one
PubChem CID23071517
Molecular FormulaC44H42N2OS2
Molecular Weight678.97 g/mol
Exact Mass678.27
IUPAC Name4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one
SMILESNCC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2/c45-33-42(49-44(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)41(47)34-46-31-32-48-43(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,42,46H,31-34,45H2
InChIKeyVJTMXOPUIAMAOZ-UHFFFAOYSA-N
XLogP8.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 58.92
H-Bond Donors ≤ 52
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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Related Compounds

Bis(2-tritylsulfanylethyl)amine
CID 67207194
(r)-2-amino-N-((r)-1-(methylamino)-1-oxo-3-(tritylthio) propan-2-yl)-3-(tritylthio)-propanamide
CID 138708285
Bis(3-(tritylthio)propyl)amine
CID 76853663
2-[3-chloropropyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 10652671
N-[2-((Triphenylmethyl)thio)ethyl][2-((triphenylmethyl)thio)ethyl-amino]acetamide
CID 11456665
2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 22046610
2-[[2-(dimethylamino)-2-oxoethyl]-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 46178886
6-amino-2-[(2-tritylsulfanylacetyl)amino]-N-(2-tritylsulfanylethyl)hexanamide
CID 50916335
2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 51037532
5-[(2-Methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanamide
CID 54120400
2-amino-N,N-bis(2-tritylsulfanylethyl)acetamide
CID 56617569
5-[2-[Bis(2-methyl-2-tritylsulfanylpropyl)amino]ethylamino]pentanamide
CID 57158327

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one?
The IUPAC name of 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one (CID 23071517) is 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one.
What is the SMILES notation for 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one?
The canonical SMILES for 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one is NCC(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one?
The InChIKey is VJTMXOPUIAMAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2OS2/c45-33-42(49-44(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)41(47)34-46-31-32-48-43(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-30,42,46H,31-34,45H2.
What are the key properties of 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one?
4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one has a molecular weight of 678.97 g/mol, XLogP of 8.92, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-tritylsulfanyl-1-(2-tritylsulfanylethylamino)butan-2-one is sourced from PubChem (CID 23071517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).