2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

C36H42N4O7S — CID 139684063

IUPAC2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)N(C(=O)CCC1CCCC1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C36H42N4O7S/c1-2-8-32(41)40(33(42)18-15-26-9-3-4-10-26)48(46,47)31-12-6-5-11-30(31)28-16-13-27(14-17-28)25-38-36(35(44)45)21-7-24-39(36)34(43)29-19-22-37-23-20-29/h5-6,11-14,16-17,19-20,22-23,26,38H,2-4,7-10,15,18,21,24-25H2,1H3,(H,44,45)
InChIKeyHODMZKHASUJZHG-UHFFFAOYSA-N
MW674.82 g/mol
LogP5.37
Rot. Bonds13

About 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139684063) has the molecular formula C36H42N4O7S and a molecular weight of 674.82 g/mol. Its IUPAC name is 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID139684063
Molecular FormulaC36H42N4O7S
Molecular Weight674.82 g/mol
Exact Mass674.28
IUPAC Name2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)N(C(=O)CCC1CCCC1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C36H42N4O7S/c1-2-8-32(41)40(33(42)18-15-26-9-3-4-10-26)48(46,47)31-12-6-5-11-30(31)28-16-13-27(14-17-28)25-38-36(35(44)45)21-7-24-39(36)34(43)29-19-22-37-23-20-29/h5-6,11-14,16-17,19-20,22-23,26,38H,2-4,7-10,15,18,21,24-25H2,1H3,(H,44,45)
InChIKeyHODMZKHASUJZHG-UHFFFAOYSA-N
XLogP5.37
TPSA154.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 139683992
methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate
CID 139683898
methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 139683918
(2S)-2-[[(2S)-2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 139683975
(2S)-2-[[(2S)-2-[[4-[2-(phenylmethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]butanoyl]amino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 139684113
2-[[4-[2-(1-butanoyltetrazol-5-yl)phenyl]phenyl]methylamino]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 139683889
N-[[4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 75393000
[2-(hydroxymethyl)-2-(2-methoxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 86771534
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
1-benzoyl-2-methyl-N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 154780029
3-(2-ethylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 109064909
[(2R)-1-(cyclopropylmethyl)-2-(ethoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone
CID 97474856

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 139684063) is 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCCC(=O)N(C(=O)CCC1CCCC1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1.
What is the InChIKey of 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HODMZKHASUJZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O7S/c1-2-8-32(41)40(33(42)18-15-26-9-3-4-10-26)48(46,47)31-12-6-5-11-30(31)28-16-13-27(14-17-28)25-38-36(35(44)45)21-7-24-39(36)34(43)29-19-22-37-23-20-29/h5-6,11-14,16-17,19-20,22-23,26,38H,2-4,7-10,15,18,21,24-25H2,1H3,(H,44,45).
What are the key properties of 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 674.82 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139684063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).