3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

C38H39N3O6S — CID 20742165

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742165) has the molecular formula C38H39N3O6S and a molecular weight of 665.81 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742165
• Molecular Formula: C38H39N3O6S
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.26
• IUPAC Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1
• InChI: InChI=1S/C38H39N3O6S/c1-41(33-12-6-3-7-13-33)48(46,47)34-14-8-11-32(26-34)40-38(45)35(30-21-19-29(20-22-30)28-9-4-2-5-10-28)25-27-15-17-31(18-16-27)37(44)39-24-23-36(42)43/h3,6-9,11-22,26,35H,2,4-5,10,23-25H2,1H3,(H,39,44)(H,40,45)(H,42,43)
• InChIKey: WWYNMWCRHFTLJY-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742165) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.

What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is WWYNMWCRHFTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O6S/c1-41(33-12-6-3-7-13-33)48(46,47)34-14-8-11-32(26-34)40-38(45)35(30-21-19-29(20-22-30)28-9-4-2-5-10-28)25-27-15-17-31(18-16-27)37(44)39-24-23-36(42)43/h3,6-9,11-22,26,35H,2,4-5,10,23-25H2,1H3,(H,39,44)(H,40,45)(H,42,43).

What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 665.81 g/mol, XLogP of 6.64, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).