3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid

C33H37N3O5S — CID 18386229

About 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid

3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 18386229) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 18386229
• Molecular Formula: C33H37N3O5S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.25
• IUPAC Name: 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(C#CC3(N)CCCCC3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C33H37N3O5S/c1-24-10-16-28(17-11-24)42(40,41)36-29(22-26-8-4-2-5-9-26)31(37)35-30(32(38)39)23-27-14-12-25(13-15-27)18-21-33(34)19-6-3-7-20-33/h2,4-5,8-17,29-30,36H,3,6-7,19-20,22-23,34H2,1H3,(H,35,37)(H,38,39)
• InChIKey: HNCBBTIGJVNOQL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 138.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid (CID 18386229) is 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccc(C#CC3(N)CCCCC3)cc2)C(=O)O)cc1.

What is the InChIKey of 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is HNCBBTIGJVNOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-24-10-16-28(17-11-24)42(40,41)36-29(22-26-8-4-2-5-9-26)31(37)35-30(32(38)39)23-27-14-12-25(13-15-27)18-21-33(34)19-6-3-7-20-33/h2,4-5,8-17,29-30,36H,3,6-7,19-20,22-23,34H2,1H3,(H,35,37)(H,38,39).

What are the key properties of 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid?

3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 587.74 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1-aminocyclohexyl)ethynyl]phenyl]-2-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18386229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).