methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate

C68H70F4N6O6S2 — CID 157331376

About methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 157331376) has the molecular formula C68H70F4N6O6S2 and a molecular weight of 1207.47 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 157331376
• Molecular Formula: C68H70F4N6O6S2
• Molecular Weight: 1207.47 g/mol
• Exact Mass: 1206.47
• IUPAC Name: methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)c1cc(/C=C(/Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1.COC(=O)[C@H](CCSC)NC(=O)c1cc(/C=C(\Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
• InChI: InChI=1S/2C34H35F2N3O3S/c2*1-39-22-37-21-30(39)20-27(25-10-14-29(36)15-11-25)18-24-5-9-26(8-4-23-6-12-28(35)13-7-23)31(19-24)33(40)38-32(16-17-43-3)34(41)42-2/h2*5-7,9-15,18-19,21-22,32H,4,8,16-17,20H2,1-3H3,(H,38,40)/b27-18+;27-18-/t2*32-/m00/s1
• InChIKey: BFIAYMTYRPKYKB-IMQOKJDWSA-N
• XLogP: 12.58
• TPSA: 146.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.47
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 157331376) is methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate.

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

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

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

The InChIKey is BFIAYMTYRPKYKB-IMQOKJDWSA-N. The full InChI is InChI=1S/2C34H35F2N3O3S/c2*1-39-22-37-21-30(39)20-27(25-10-14-29(36)15-11-25)18-24-5-9-26(8-4-23-6-12-28(35)13-7-23)31(19-24)33(40)38-32(16-17-43-3)34(41)42-2/h2*5-7,9-15,18-19,21-22,32H,4,8,16-17,20H2,1-3H3,(H,38,40)/b27-18+;27-18-/t2*32-/m00/s1.

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

methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 1207.47 g/mol, XLogP of 12.58, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[(Z)-2-(4-fluorophenyl)-3-(3-methylimidazol-4-yl)prop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 157331376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).