(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H33F2N3O3S — CID 59117380

About (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59117380) has the molecular formula C33H33F2N3O3S and a molecular weight of 589.71 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 59117380
• Molecular Formula: C33H33F2N3O3S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.22
• IUPAC Name: (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1cc(/C=C(\Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C33H33F2N3O3S/c1-38-21-36-20-29(38)19-26(24-9-13-28(35)14-10-24)17-23-4-8-25(7-3-22-5-11-27(34)12-6-22)30(18-23)32(39)37-31(33(40)41)15-16-42-2/h4-6,8-14,17-18,20-21,31H,3,7,15-16,19H2,1-2H3,(H,37,39)(H,40,41)/b26-17+/t31-/m0/s1
• InChIKey: YYNIVKWVNHTRRF-USAPMUOUSA-N
• XLogP: 6.20
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59117380) is (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(/C=C(\Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is YYNIVKWVNHTRRF-USAPMUOUSA-N. The full InChI is InChI=1S/C33H33F2N3O3S/c1-38-21-36-20-29(38)19-26(24-9-13-28(35)14-10-24)17-23-4-8-25(7-3-22-5-11-27(34)12-6-22)30(18-23)32(39)37-31(33(40)41)15-16-42-2/h4-6,8-14,17-18,20-21,31H,3,7,15-16,19H2,1-2H3,(H,37,39)(H,40,41)/b26-17+/t31-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 589.71 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59117380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).