2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

C44H60N4O7S — CID 139683963

About 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683963) has the molecular formula C44H60N4O7S and a molecular weight of 789.05 g/mol. Its IUPAC name is 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 139683963
• Molecular Formula: C44H60N4O7S
• Molecular Weight: 789.05 g/mol
• Exact Mass: 788.42
• IUPAC Name: 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C(=O)CCC)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
• InChI: InChI=1S/C44H60N4O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-41(50)48(40(49)20-4-2)56(54,55)39-22-18-17-21-38(39)36-26-24-35(25-27-36)34-46-44(43(52)53)30-19-33-47(44)42(51)37-28-31-45-32-29-37/h17-18,21-22,24-29,31-32,46H,3-16,19-20,23,30,33-34H2,1-2H3,(H,52,53)
• InChIKey: JTQQEOOBPBRVSK-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 154.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.05
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 139683963) is 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N(C(=O)CCC)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1.

What is the InChIKey of 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

The InChIKey is JTQQEOOBPBRVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N4O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23-41(50)48(40(49)20-4-2)56(54,55)39-22-18-17-21-38(39)36-26-24-35(25-27-36)34-46-44(43(52)53)30-19-33-47(44)42(51)37-28-31-45-32-29-37/h17-18,21-22,24-29,31-32,46H,3-16,19-20,23,30,33-34H2,1-2H3,(H,52,53).

What are the key properties of 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 789.05 g/mol, XLogP of 8.88, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[butanoyl(hexadecanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).