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

C32H36N4O8S — CID 139683956

IUPAC2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C(=O)NC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=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)
InChIKeyJNECDJYWJSKUJA-UHFFFAOYSA-N
MW636.73 g/mol
LogP3.98
Rot. Bonds12

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 Name2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID139683956
Molecular FormulaC32H36N4O8S
Molecular Weight636.73 g/mol
Exact Mass636.23
IUPAC Name2-[[3-[4-[2-(butoxycarbonylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C(=O)NC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=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)
InChIKeyJNECDJYWJSKUJA-UHFFFAOYSA-N
XLogP3.98
TPSA172.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).