3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile

C29H30IN3 — CID 71094490

About 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile

3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile (PubChem CID 71094490) has the molecular formula C29H30IN3 and a molecular weight of 547.48 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
• PubChem CID: 71094490
• Molecular Formula: C29H30IN3
• Molecular Weight: 547.48 g/mol
• Exact Mass: 547.15
• IUPAC Name: 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
• SMILES: Cc1ccc(C(N[C@@H](C)[C@@H](Cc2ccc(I)cc2)c2cccc(C#N)c2)C(C)(C)C#N)cc1
• InChI: InChI=1S/C29H30IN3/c1-20-8-12-24(13-9-20)28(29(3,4)19-32)33-21(2)27(17-22-10-14-26(30)15-11-22)25-7-5-6-23(16-25)18-31/h5-16,21,27-28,33H,17H2,1-4H3/t21-,27+,28?/m0/s1
• InChIKey: OHFGKAPUVGCKAI-HJFLGKQXSA-N
• XLogP: 7.07
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile?

The IUPAC name of 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile (CID 71094490) is 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile.

What is the SMILES notation for 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile?

The canonical SMILES for 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile is Cc1ccc(C(N[C@@H](C)[C@@H](Cc2ccc(I)cc2)c2cccc(C#N)c2)C(C)(C)C#N)cc1.

What is the InChIKey of 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile?

The InChIKey is OHFGKAPUVGCKAI-HJFLGKQXSA-N. The full InChI is InChI=1S/C29H30IN3/c1-20-8-12-24(13-9-20)28(29(3,4)19-32)33-21(2)27(17-22-10-14-26(30)15-11-22)25-7-5-6-23(16-25)18-31/h5-16,21,27-28,33H,17H2,1-4H3/t21-,27+,28?/m0/s1.

What are the key properties of 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile?

3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile has a molecular weight of 547.48 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile is sourced from PubChem (CID 71094490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).