1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one

C29H33NOS2 — CID 19378070

IUPAC1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one
SMILESO=C1C(CSCc2ccccc2)CC(CCCSCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H33NOS2/c31-29-27(23-33-22-26-15-8-3-9-16-26)19-28(30(29)20-24-11-4-1-5-12-24)17-10-18-32-21-25-13-6-2-7-14-25/h1-9,11-16,27-28H,10,17-23H2
InChIKeyWKEVGCQQLXVOLC-UHFFFAOYSA-N
MW475.72 g/mol
LogP7.05
Rot. Bonds12

About 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one

1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one (PubChem CID 19378070) has the molecular formula C29H33NOS2 and a molecular weight of 475.72 g/mol. Its IUPAC name is 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one
PubChem CID19378070
Molecular FormulaC29H33NOS2
Molecular Weight475.72 g/mol
Exact Mass475.20
IUPAC Name1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one
SMILESO=C1C(CSCc2ccccc2)CC(CCCSCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H33NOS2/c31-29-27(23-33-22-26-15-8-3-9-16-26)19-28(30(29)20-24-11-4-1-5-12-24)17-10-18-32-21-25-13-6-2-7-14-25/h1-9,11-16,27-28H,10,17-23H2
InChIKeyWKEVGCQQLXVOLC-UHFFFAOYSA-N
XLogP7.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one (CID 19378070) is 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one is O=C1C(CSCc2ccccc2)CC(CCCSCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one?
The InChIKey is WKEVGCQQLXVOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NOS2/c31-29-27(23-33-22-26-15-8-3-9-16-26)19-28(30(29)20-24-11-4-1-5-12-24)17-10-18-32-21-25-13-6-2-7-14-25/h1-9,11-16,27-28H,10,17-23H2.
What are the key properties of 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one?
1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one has a molecular weight of 475.72 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(benzylsulfanylmethyl)-5-(3-benzylsulfanylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 19378070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).