(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one

C23H35NO3S — CID 90756584

IUPAC(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
SMILESCCCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSCCCCO)c1
InChIInChI=1S/C23H35NO3S/c1-2-6-19-7-5-8-20(17-19)18-22(26)11-9-21-10-12-23(27)24(21)13-16-28-15-4-3-14-25/h5,7-9,11,17,21-22,25-26H,2-4,6,10,12-16,18H2,1H3/t21-,22+/m0/s1
InChIKeySCWMCIJXRLYVPK-FCHUYYIVSA-N
MW405.60 g/mol
LogP3.60
Rot. Bonds13

About (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one

(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one (PubChem CID 90756584) has the molecular formula C23H35NO3S and a molecular weight of 405.60 g/mol. Its IUPAC name is (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
PubChem CID90756584
Molecular FormulaC23H35NO3S
Molecular Weight405.60 g/mol
Exact Mass405.23
IUPAC Name(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
SMILESCCCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSCCCCO)c1
InChIInChI=1S/C23H35NO3S/c1-2-6-19-7-5-8-20(17-19)18-22(26)11-9-21-10-12-23(27)24(21)13-16-28-15-4-3-14-25/h5,7-9,11,17,21-22,25-26H,2-4,6,10,12-16,18H2,1H3/t21-,22+/m0/s1
InChIKeySCWMCIJXRLYVPK-FCHUYYIVSA-N
XLogP3.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one (CID 90756584) is (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one is CCCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSCCCCO)c1.
What is the InChIKey of (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one?
The InChIKey is SCWMCIJXRLYVPK-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H35NO3S/c1-2-6-19-7-5-8-20(17-19)18-22(26)11-9-21-10-12-23(27)24(21)13-16-28-15-4-3-14-25/h5,7-9,11,17,21-22,25-26H,2-4,6,10,12-16,18H2,1H3/t21-,22+/m0/s1.
What are the key properties of (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one?
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one has a molecular weight of 405.60 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 90756584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).