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

C33H38N4O8S — CID 139683992

IUPAC2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)N(C(=O)OCC(C)C)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C33H38N4O8S/c1-4-8-29(38)37(32(42)45-22-23(2)3)46(43,44)28-10-6-5-9-27(28)25-13-11-24(12-14-25)21-35-33(31(40)41)17-7-20-36(33)30(39)26-15-18-34-19-16-26/h5-6,9-16,18-19,23,35H,4,7-8,17,20-22H2,1-3H3,(H,40,41)
InChIKeyIAJZFTTTWUIDJT-UHFFFAOYSA-N
MW650.75 g/mol
LogP4.67
Rot. Bonds12

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

2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683992) has the molecular formula C33H38N4O8S and a molecular weight of 650.75 g/mol. Its IUPAC name is 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID139683992
Molecular FormulaC33H38N4O8S
Molecular Weight650.75 g/mol
Exact Mass650.24
IUPAC Name2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)N(C(=O)OCC(C)C)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C33H38N4O8S/c1-4-8-29(38)37(32(42)45-22-23(2)3)46(43,44)28-10-6-5-9-27(28)25-13-11-24(12-14-25)21-35-33(31(40)41)17-7-20-36(33)30(39)26-15-18-34-19-16-26/h5-6,9-16,18-19,23,35H,4,7-8,17,20-22H2,1-3H3,(H,40,41)
InChIKeyIAJZFTTTWUIDJT-UHFFFAOYSA-N
XLogP4.67
TPSA163.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.75
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 139684063
methyl 2-[[4-[2-[butanoyl-(2-chlorobenzoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 139683918
methyl 2-[[4-[2-[butanoyl(3-cyclopentylpropanoyl)sulfamoyl]phenyl]phenyl]methylamino]-1-[4-(3-cyclopentylpropanoyloxy)benzoyl]pyrrolidine-2-carboxylate
CID 139683898
(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
[2-(hydroxymethyl)-2-(2-methoxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 86771534
1-benzoyl-2-methyl-N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 154780029
ethyl 2-pyridin-4-ylbenzenesulfonate
CID 139893435
(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579643
2-methylpropyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567740
1-benzoyl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110243797

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 139683992) is 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is CCCC(=O)N(C(=O)OCC(C)C)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)O)CCCN2C(=O)c2ccncc2)cc1.
What is the InChIKey of 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IAJZFTTTWUIDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O8S/c1-4-8-29(38)37(32(42)45-22-23(2)3)46(43,44)28-10-6-5-9-27(28)25-13-11-24(12-14-25)21-35-33(31(40)41)17-7-20-36(33)30(39)26-15-18-34-19-16-26/h5-6,9-16,18-19,23,35H,4,7-8,17,20-22H2,1-3H3,(H,40,41).
What are the key properties of 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?
2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 650.75 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[butanoyl(2-methylpropoxycarbonyl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).