2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide

C27H35FN2OS2 — CID 58697174

IUPAC2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide
SMILESCSCC[C@@H](C)NC(=O)c1cc(/C=C/[C@@H]2C[C@H](S)CN2C)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C27H35FN2OS2/c1-19(14-15-33-3)29-27(31)26-16-21(8-13-24-17-25(32)18-30(24)2)5-10-22(26)9-4-20-6-11-23(28)12-7-20/h5-8,10-13,16,19,24-25,32H,4,9,14-15,17-18H2,1-3H3,(H,29,31)/b13-8+/t19-,24-,25+/m1/s1
InChIKeyKGGYWSULAXQTGL-DNLKTUQRSA-N
MW486.72 g/mol
LogP5.50
Rot. Bonds10

About 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide

2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide (PubChem CID 58697174) has the molecular formula C27H35FN2OS2 and a molecular weight of 486.72 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide
PubChem CID58697174
Molecular FormulaC27H35FN2OS2
Molecular Weight486.72 g/mol
Exact Mass486.22
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide
SMILESCSCC[C@@H](C)NC(=O)c1cc(/C=C/[C@@H]2C[C@H](S)CN2C)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C27H35FN2OS2/c1-19(14-15-33-3)29-27(31)26-16-21(8-13-24-17-25(32)18-30(24)2)5-10-22(26)9-4-20-6-11-23(28)12-7-20/h5-8,10-13,16,19,24-25,32H,4,9,14-15,17-18H2,1-3H3,(H,29,31)/b13-8+/t19-,24-,25+/m1/s1
InChIKeyKGGYWSULAXQTGL-DNLKTUQRSA-N
XLogP5.50
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide (CID 58697174) is 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide is CSCC[C@@H](C)NC(=O)c1cc(/C=C/[C@@H]2C[C@H](S)CN2C)ccc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide?
The InChIKey is KGGYWSULAXQTGL-DNLKTUQRSA-N. The full InChI is InChI=1S/C27H35FN2OS2/c1-19(14-15-33-3)29-27(31)26-16-21(8-13-24-17-25(32)18-30(24)2)5-10-22(26)9-4-20-6-11-23(28)12-7-20/h5-8,10-13,16,19,24-25,32H,4,9,14-15,17-18H2,1-3H3,(H,29,31)/b13-8+/t19-,24-,25+/m1/s1.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide?
2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide has a molecular weight of 486.72 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]-5-[(E)-2-[(2S,4S)-1-methyl-4-sulfanylpyrrolidin-2-yl]ethenyl]benzamide is sourced from PubChem (CID 58697174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).