N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide

C25H27FN4O4S2 — CID 139890136

IUPACN-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide
SMILESCSCC[C@@](NC(=O)c1cccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)c1)(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C25H27FN4O4S2/c1-35-13-10-25(24(27)32,36(2,33)34)29-23(31)20-5-3-4-18(14-20)15-21(16-30-12-11-28-17-30)19-6-8-22(26)9-7-19/h3-9,11-12,14-15,17H,10,13,16H2,1-2H3,(H2,27,32)(H,29,31)/b21-15-/t25-/m0/s1
InChIKeyQXIPZCXCFQISQM-IJKLPWTBSA-N
MW530.65 g/mol
LogP2.97
Rot. Bonds11

About N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide

N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide (PubChem CID 139890136) has the molecular formula C25H27FN4O4S2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide
PubChem CID139890136
Molecular FormulaC25H27FN4O4S2
Molecular Weight530.65 g/mol
Exact Mass530.15
IUPAC NameN-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide
SMILESCSCC[C@@](NC(=O)c1cccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)c1)(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C25H27FN4O4S2/c1-35-13-10-25(24(27)32,36(2,33)34)29-23(31)20-5-3-4-18(14-20)15-21(16-30-12-11-28-17-30)19-6-8-22(26)9-7-19/h3-9,11-12,14-15,17H,10,13,16H2,1-2H3,(H2,27,32)(H,29,31)/b21-15-/t25-/m0/s1
InChIKeyQXIPZCXCFQISQM-IJKLPWTBSA-N
XLogP2.97
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide (CID 139890136) is N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide is CSCC[C@@](NC(=O)c1cccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)c1)(C(N)=O)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide?
The InChIKey is QXIPZCXCFQISQM-IJKLPWTBSA-N. The full InChI is InChI=1S/C25H27FN4O4S2/c1-35-13-10-25(24(27)32,36(2,33)34)29-23(31)20-5-3-4-18(14-20)15-21(16-30-12-11-28-17-30)19-6-8-22(26)9-7-19/h3-9,11-12,14-15,17H,10,13,16H2,1-2H3,(H2,27,32)(H,29,31)/b21-15-/t25-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide?
N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide has a molecular weight of 530.65 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methylsulfanyl-2-methylsulfonyl-1-oxobutan-2-yl]-3-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzamide is sourced from PubChem (CID 139890136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).