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

C35H40N4O7S — CID 139683937

IUPAC2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1)C(=O)NC1(C(=O)O)CCCN1C(=O)c1cccnc1
InChIInChI=1S/C35H40N4O7S/c1-24(32(41)37-35(34(43)44)19-7-21-39(35)33(42)28-10-6-20-36-23-28)22-26-13-16-27(17-14-26)29-11-4-5-12-30(29)47(45,46)38-31(40)18-15-25-8-2-3-9-25/h4-6,10-14,16-17,20,23-25H,2-3,7-9,15,18-19,21-22H2,1H3,(H,37,41)(H,38,40)(H,43,44)
InChIKeyFTBOFAFBHGMLCU-UHFFFAOYSA-N
MW660.79 g/mol
LogP4.54
Rot. Bonds12

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

2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 139683937) has the molecular formula C35H40N4O7S and a molecular weight of 660.79 g/mol. Its IUPAC name is 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID139683937
Molecular FormulaC35H40N4O7S
Molecular Weight660.79 g/mol
Exact Mass660.26
IUPAC Name2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1)C(=O)NC1(C(=O)O)CCCN1C(=O)c1cccnc1
InChIInChI=1S/C35H40N4O7S/c1-24(32(41)37-35(34(43)44)19-7-21-39(35)33(42)28-10-6-20-36-23-28)22-26-13-16-27(17-14-26)29-11-4-5-12-30(29)47(45,46)38-31(40)18-15-25-8-2-3-9-25/h4-6,10-14,16-17,20,23-25H,2-3,7-9,15,18-19,21-22H2,1H3,(H,37,41)(H,38,40)(H,43,44)
InChIKeyFTBOFAFBHGMLCU-UHFFFAOYSA-N
XLogP4.54
TPSA162.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 139683937) is 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is CC(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1)C(=O)NC1(C(=O)O)CCCN1C(=O)c1cccnc1.
What is the InChIKey of 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FTBOFAFBHGMLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O7S/c1-24(32(41)37-35(34(43)44)19-7-21-39(35)33(42)28-10-6-20-36-23-28)22-26-13-16-27(17-14-26)29-11-4-5-12-30(29)47(45,46)38-31(40)18-15-25-8-2-3-9-25/h4-6,10-14,16-17,20,23-25H,2-3,7-9,15,18-19,21-22H2,1H3,(H,37,41)(H,38,40)(H,43,44).
What are the key properties of 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid?
2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 660.79 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]-2-methylpropanoyl]amino]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139683937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).