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

C35H33ClN4O7S — CID 139683891

IUPAC2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)N(C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C35H33ClN4O7S/c1-2-8-31(41)40(33(43)28-10-3-5-11-29(28)36)48(46,47)30-12-6-4-9-27(30)25-15-13-24(14-16-25)23-38-35(34(44)45)19-7-22-39(35)32(42)26-17-20-37-21-18-26/h3-6,9-18,20-21,38H,2,7-8,19,22-23H2,1H3,(H,44,45)
InChIKeyTYUCTOLCTVOCOF-UHFFFAOYSA-N
MW689.19 g/mol
LogP5.37
Rot. Bonds11

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

2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683891) has the molecular formula C35H33ClN4O7S and a molecular weight of 689.19 g/mol. Its IUPAC name is 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID139683891
Molecular FormulaC35H33ClN4O7S
Molecular Weight689.19 g/mol
Exact Mass688.18
IUPAC Name2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)N(C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C35H33ClN4O7S/c1-2-8-31(41)40(33(43)28-10-3-5-11-29(28)36)48(46,47)30-12-6-4-9-27(30)25-15-13-24(14-16-25)23-38-35(34(44)45)19-7-22-39(35)32(42)26-17-20-37-21-18-26/h3-6,9-18,20-21,38H,2,7-8,19,22-23H2,1H3,(H,44,45)
InChIKeyTYUCTOLCTVOCOF-UHFFFAOYSA-N
XLogP5.37
TPSA154.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.19
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 139683891) is 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCCC(=O)N(C(=O)c1ccccc1Cl)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1.
What is the InChIKey of 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is TYUCTOLCTVOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN4O7S/c1-2-8-31(41)40(33(43)28-10-3-5-11-29(28)36)48(46,47)30-12-6-4-9-27(30)25-15-13-24(14-16-25)23-38-35(34(44)45)19-7-22-39(35)32(42)26-17-20-37-21-18-26/h3-6,9-18,20-21,38H,2,7-8,19,22-23H2,1H3,(H,44,45).
What are the key properties of 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 689.19 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).