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

C44H42N2OS2 — CID 68641210

IUPAC4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one
SMILESCC(=O)C(CN)(NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2/c1-35(47)42(34-45,49-44(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)46-32-33-48-43(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38/h2-31,46H,32-34,45H2,1H3
InChIKeyYIKKGWAOOASPNP-UHFFFAOYSA-N
MW678.97 g/mol
LogP9.27
Rot. Bonds15

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

4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one (PubChem CID 68641210) has the molecular formula C44H42N2OS2 and a molecular weight of 678.97 g/mol. Its IUPAC name is 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one.

Molecular Properties

Compound Name4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one
PubChem CID68641210
Molecular FormulaC44H42N2OS2
Molecular Weight678.97 g/mol
Exact Mass678.27
IUPAC Name4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one
SMILESCC(=O)C(CN)(NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2/c1-35(47)42(34-45,49-44(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)46-32-33-48-43(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38/h2-31,46H,32-34,45H2,1H3
InChIKeyYIKKGWAOOASPNP-UHFFFAOYSA-N
XLogP9.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.97
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one?
The IUPAC name of 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one (CID 68641210) is 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one.
What is the SMILES notation for 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one?
The canonical SMILES for 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one is CC(=O)C(CN)(NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one?
The InChIKey is YIKKGWAOOASPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2OS2/c1-35(47)42(34-45,49-44(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41)46-32-33-48-43(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38/h2-31,46H,32-34,45H2,1H3.
What are the key properties of 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one?
4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one has a molecular weight of 678.97 g/mol, XLogP of 9.27, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-tritylsulfanyl-3-(2-tritylsulfanylethylamino)butan-2-one is sourced from PubChem (CID 68641210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).