5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid

C27H28N2O5 — CID 11518254

IUPAC5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C27H28N2O5/c30-25(28-21-14-19(26(31)32)13-20(15-21)27(33)34)22-16-23(18-10-6-3-7-11-18)29-24(22)12-17-8-4-1-2-5-9-17/h3,6-7,10-11,13-17,29H,1-2,4-5,8-9,12H2,(H,28,30)(H,31,32)(H,33,34)
InChIKeyFGPCWFWNHFSQGA-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.84
Rot. Bonds7

About 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 11518254) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID11518254
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C27H28N2O5/c30-25(28-21-14-19(26(31)32)13-20(15-21)27(33)34)22-16-23(18-10-6-3-7-11-18)29-24(22)12-17-8-4-1-2-5-9-17/h3,6-7,10-11,13-17,29H,1-2,4-5,8-9,12H2,(H,28,30)(H,31,32)(H,33,34)
InChIKeyFGPCWFWNHFSQGA-UHFFFAOYSA-N
XLogP5.84
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic 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 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 11518254) is 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]c2CC2CCCCCC2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is FGPCWFWNHFSQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c30-25(28-21-14-19(26(31)32)13-20(15-21)27(33)34)22-16-23(18-10-6-3-7-11-18)29-24(22)12-17-8-4-1-2-5-9-17/h3,6-7,10-11,13-17,29H,1-2,4-5,8-9,12H2,(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 11518254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).