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

C21H31NO3S — CID 91423369

IUPAC(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one
SMILESCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSCCCCO)c1
InChIInChI=1S/C21H31NO3S/c1-17-5-4-6-18(15-17)16-20(24)9-7-19-8-10-21(25)22(19)11-14-26-13-3-2-12-23/h4-7,9,15,19-20,23-24H,2-3,8,10-14,16H2,1H3/t19-,20+/m0/s1
InChIKeyVQMPTDNIMHTGEW-VQTJNVASSA-N
MW377.55 g/mol
LogP2.95
Rot. Bonds11

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

(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one (PubChem CID 91423369) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one
PubChem CID91423369
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one
SMILESCc1cccc(C[C@H](O)C=C[C@H]2CCC(=O)N2CCSCCCCO)c1
InChIInChI=1S/C21H31NO3S/c1-17-5-4-6-18(15-17)16-20(24)9-7-19-8-10-21(25)22(19)11-14-26-13-3-2-12-23/h4-7,9,15,19-20,23-24H,2-3,8,10-14,16H2,1H3/t19-,20+/m0/s1
InChIKeyVQMPTDNIMHTGEW-VQTJNVASSA-N
XLogP2.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.95
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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Related Compounds

(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
CID 90756584
1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
CID 163955361
(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
CID 90949425
(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 91205705
4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 91478969
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 56834118
2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 69340543
4-[2-[(2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 69340802
(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
CID 91047355
4-[2-[(2R)-2-[(E,3S)-4-(4-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10135142
3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one
CID 136659507

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one (CID 91423369) is (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one is Cc1cccc(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-methylphenyl)but-1-enyl]pyrrolidin-2-one?
The InChIKey is VQMPTDNIMHTGEW-VQTJNVASSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-17-5-4-6-18(15-17)16-20(24)9-7-19-8-10-21(25)22(19)11-14-26-13-3-2-12-23/h4-7,9,15,19-20,23-24H,2-3,8,10-14,16H2,1H3/t19-,20+/m0/s1.
What are the key properties of (5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one?
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one has a molecular weight of 377.55 g/mol, XLogP of 2.95, 11 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-methylphenyl)but-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 91423369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).