butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate

C26H39NO4S — CID 56834118

IUPACbutyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
SMILESCCCCOC(=O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(CC)c1
InChIInChI=1S/C26H39NO4S/c1-3-5-16-31-26(30)10-7-17-32-18-15-27-23(12-14-25(27)29)11-13-24(28)20-22-9-6-8-21(4-2)19-22/h6,8-9,11,13,19,23-24,28H,3-5,7,10,12,14-18,20H2,1-2H3/b13-11+/t23-,24+/m0/s1
InChIKeyUZXBAGDTBBIJFY-KVKMCETFSA-N
MW461.67 g/mol
LogP4.56
Rot. Bonds15

About butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate

butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate (PubChem CID 56834118) has the molecular formula C26H39NO4S and a molecular weight of 461.67 g/mol. Its IUPAC name is butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namebutyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
PubChem CID56834118
Molecular FormulaC26H39NO4S
Molecular Weight461.67 g/mol
Exact Mass461.26
IUPAC Namebutyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
SMILESCCCCOC(=O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(CC)c1
InChIInChI=1S/C26H39NO4S/c1-3-5-16-31-26(30)10-7-17-32-18-15-27-23(12-14-25(27)29)11-13-24(28)20-22-9-6-8-21(4-2)19-22/h6,8-9,11,13,19,23-24,28H,3-5,7,10,12,14-18,20H2,1-2H3/b13-11+/t23-,24+/m0/s1
InChIKeyUZXBAGDTBBIJFY-KVKMCETFSA-N
XLogP4.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The IUPAC name of butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate (CID 56834118) is butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate.
What is the SMILES notation for butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The canonical SMILES for butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate is CCCCOC(=O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(CC)c1.
What is the InChIKey of butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
The InChIKey is UZXBAGDTBBIJFY-KVKMCETFSA-N. The full InChI is InChI=1S/C26H39NO4S/c1-3-5-16-31-26(30)10-7-17-32-18-15-27-23(12-14-25(27)29)11-13-24(28)20-22-9-6-8-21(4-2)19-22/h6,8-9,11,13,19,23-24,28H,3-5,7,10,12,14-18,20H2,1-2H3/b13-11+/t23-,24+/m0/s1.
What are the key properties of butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate?
butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate has a molecular weight of 461.67 g/mol, XLogP of 4.56, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate is sourced from PubChem (CID 56834118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).