(5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one

C39H35NO3S — CID 10054262

IUPAC(5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)C[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C39H35NO3S/c41-37-27-26-34(40(37)38(42)28-36(30-16-6-1-7-17-30)44-35-24-14-5-15-25-35)29-43-39(31-18-8-2-9-19-31,32-20-10-3-11-21-32)33-22-12-4-13-23-33/h1-25,34,36H,26-29H2/t34-,36+/m0/s1
InChIKeyHAGOQKHEGGYJAJ-PUDHBBIYSA-N
MW597.78 g/mol
LogP8.44
Rot. Bonds11

About (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one

(5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 10054262) has the molecular formula C39H35NO3S and a molecular weight of 597.78 g/mol. Its IUPAC name is (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID10054262
Molecular FormulaC39H35NO3S
Molecular Weight597.78 g/mol
Exact Mass597.23
IUPAC Name(5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESO=C1CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)C[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C39H35NO3S/c41-37-27-26-34(40(37)38(42)28-36(30-16-6-1-7-17-30)44-35-24-14-5-15-25-35)29-43-39(31-18-8-2-9-19-31,32-20-10-3-11-21-32)33-22-12-4-13-23-33/h1-25,34,36H,26-29H2/t34-,36+/m0/s1
InChIKeyHAGOQKHEGGYJAJ-PUDHBBIYSA-N
XLogP8.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one (CID 10054262) is (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one is O=C1CC[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N1C(=O)C[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is HAGOQKHEGGYJAJ-PUDHBBIYSA-N. The full InChI is InChI=1S/C39H35NO3S/c41-37-27-26-34(40(37)38(42)28-36(30-16-6-1-7-17-30)44-35-24-14-5-15-25-35)29-43-39(31-18-8-2-9-19-31,32-20-10-3-11-21-32)33-22-12-4-13-23-33/h1-25,34,36H,26-29H2/t34-,36+/m0/s1.
What are the key properties of (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
(5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 597.78 g/mol, XLogP of 8.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(3R)-3-phenyl-3-phenylsulfanylpropanoyl]-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 10054262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).