3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile

C28H28IN3S — CID 89365036

About 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile

3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile (PubChem CID 89365036) has the molecular formula C28H28IN3S and a molecular weight of 565.52 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
• PubChem CID: 89365036
• Molecular Formula: C28H28IN3S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.10
• IUPAC Name: 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
• SMILES: CSc1ccc(C(CC#N)N[C@@H](C)[C@@H](Cc2ccc(CI)cc2)c2cccc(C#N)c2)cc1
• InChI: InChI=1S/C28H28IN3S/c1-20(32-28(14-15-30)24-10-12-26(33-2)13-11-24)27(25-5-3-4-23(16-25)19-31)17-21-6-8-22(18-29)9-7-21/h3-13,16,20,27-28,32H,14,17-18H2,1-2H3/t20-,27+,28?/m0/s1
• InChIKey: XJWWLPQUNHMVPA-WKDKRSGCSA-N
• XLogP: 7.17
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The IUPAC name of 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile (CID 89365036) is 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile.

What is the SMILES notation for 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The canonical SMILES for 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile is CSc1ccc(C(CC#N)N[C@@H](C)[C@@H](Cc2ccc(CI)cc2)c2cccc(C#N)c2)cc1.

What is the InChIKey of 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

The InChIKey is XJWWLPQUNHMVPA-WKDKRSGCSA-N. The full InChI is InChI=1S/C28H28IN3S/c1-20(32-28(14-15-30)24-10-12-26(33-2)13-11-24)27(25-5-3-4-23(16-25)19-31)17-21-6-8-22(18-29)9-7-21/h3-13,16,20,27-28,32H,14,17-18H2,1-2H3/t20-,27+,28?/m0/s1.

What are the key properties of 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile?

3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile has a molecular weight of 565.52 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile is sourced from PubChem (CID 89365036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).