2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

C33H38N4O8S — CID 139683901

About 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683901) has the molecular formula C33H38N4O8S and a molecular weight of 650.75 g/mol. Its IUPAC name is 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 139683901
• Molecular Formula: C33H38N4O8S
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.24
• IUPAC Name: 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
• SMILES: CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CC(CC)C(=O)NC2(C(=O)O)CCCN2C(=O)c2cccnc2)cc1
• InChI: InChI=1S/C33H38N4O8S/c1-3-5-20-45-32(42)36-46(43,44)28-12-7-6-11-27(28)25-15-13-23(14-16-25)21-24(4-2)29(38)35-33(31(40)41)17-9-19-37(33)30(39)26-10-8-18-34-22-26/h6-8,10-16,18,22,24H,3-5,9,17,19-21H2,1-2H3,(H,35,38)(H,36,42)(H,40,41)
• InChIKey: VPWZODIYTDLKQR-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 172.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
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-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 139683901) is 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CC(CC)C(=O)NC2(C(=O)O)CCCN2C(=O)c2cccnc2)cc1.

What is the InChIKey of 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?

The InChIKey is VPWZODIYTDLKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O8S/c1-3-5-20-45-32(42)36-46(43,44)28-12-7-6-11-27(28)25-15-13-23(14-16-25)21-24(4-2)29(38)35-33(31(40)41)17-9-19-37(33)30(39)26-10-8-18-34-22-26/h6-8,10-16,18,22,24H,3-5,9,17,19-21H2,1-2H3,(H,35,38)(H,36,42)(H,40,41).

What are the key properties of 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?

2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 650.75 g/mol, XLogP of 4.37, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoylamino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).