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

C₃₂H₃₆N₄O₈S — CID 139683956

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

2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683956) has the molecular formula C₃₂H₃₆N₄O₈S and a molecular weight of 636.73 g/mol. Its IUPAC name is 2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 139683956
• Molecular Formula: C₃₂H₃₆N₄O₈S
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.23
• IUPAC Name: 2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• SMILES: CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C(=O)NC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
• InChI: InChI=1S/C32H36N4O8S/c1-3-4-20-44-31(41)35-45(42,43)27-9-6-5-8-26(27)24-12-10-23(11-13-24)21-22(2)28(37)34-32(30(39)40)16-7-19-36(32)29(38)25-14-17-33-18-15-25/h5-6,8-15,17-18,22H,3-4,7,16,19-21H2,1-2H3,(H,34,37)(H,35,41)(H,39,40)
• InChIKey: JNECDJYWJSKUJA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 172.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	3.98
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-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 139683956) is 2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C(=O)NC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1.

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

The InChIKey is JNECDJYWJSKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O8S/c1-3-4-20-44-31(41)35-45(42,43)27-9-6-5-8-26(27)24-12-10-23(11-13-24)21-22(2)28(37)34-32(30(39)40)16-7-19-36(32)29(38)25-14-17-33-18-15-25/h5-6,8-15,17-18,22H,3-4,7,16,19-21H2,1-2H3,(H,34,37)(H,35,41)(H,39,40).

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

2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 636.73 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139683956 — identifiers, structure, computed properties (public domain)

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