ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane

C44H53F6N3O5S — CID 171825981

About ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane

ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane (PubChem CID 171825981) has the molecular formula C44H53F6N3O5S and a molecular weight of 849.98 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane
• PubChem CID: 171825981
• Molecular Formula: C44H53F6N3O5S
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.36
• IUPAC Name: ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane
• SMILES: C=C/C=C(C(=C\N(C)C(C(=O)N[C@@H](CC(=O)OCC)c1cc(-c2c(O)ccc(C)c2C)cc(C)c1F)c1cc(CO)ccc1F)/CCN1CC(F)C1)\C(F)(F)F.CSC
• InChI: InChI=1S/C42H47F6N3O5.C2H6S/c1-7-9-33(42(46,47)48)28(14-15-51-21-30(43)22-51)20-50(6)40(31-17-27(23-52)11-12-34(31)44)41(55)49-35(19-37(54)56-8-2)32-18-29(16-25(4)39(32)45)38-26(5)24(3)10-13-36(38)53;1-3-2/h7,9-13,16-18,20,30,35,40,52-53H,1,8,14-15,19,21-23H2,2-6H3,(H,49,55);1-2H3/b28-20-,33-9-;/t35-,40?;/m0./s1
• InChIKey: HBOPOZXWVBETEH-VFSAEKIQSA-N
• XLogP: 9.12
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane?

The IUPAC name of ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane (CID 171825981) is ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane.

What is the SMILES notation for ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane?

The canonical SMILES for ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane is C=C/C=C(C(=C\N(C)C(C(=O)N[C@@H](CC(=O)OCC)c1cc(-c2c(O)ccc(C)c2C)cc(C)c1F)c1cc(CO)ccc1F)/CCN1CC(F)C1)\C(F)(F)F.CSC.

What is the InChIKey of ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane?

The InChIKey is HBOPOZXWVBETEH-VFSAEKIQSA-N. The full InChI is InChI=1S/C42H47F6N3O5.C2H6S/c1-7-9-33(42(46,47)48)28(14-15-51-21-30(43)22-51)20-50(6)40(31-17-27(23-52)11-12-34(31)44)41(55)49-35(19-37(54)56-8-2)32-18-29(16-25(4)39(32)45)38-26(5)24(3)10-13-36(38)53;1-3-2/h7,9-13,16-18,20,30,35,40,52-53H,1,8,14-15,19,21-23H2,2-6H3,(H,49,55);1-2H3/b28-20-,33-9-;/t35-,40?;/m0./s1.

What are the key properties of ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane?

ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane has a molecular weight of 849.98 g/mol, XLogP of 9.12, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[2-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)hexa-1,3,5-trienyl]-methylamino]-2-[2-fluoro-5-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-fluoro-5-(6-hydroxy-2,3-dimethylphenyl)-3-methylphenyl]propanoate;methylsulfanylmethane is sourced from PubChem (CID 171825981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).