4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C22H19N3O6 — CID 90154658

IUPAC4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NNC(=O)c2cccc(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C22H19N3O6/c1-12-6-7-13(2)25(12)18-11-15(8-9-17(18)22(30)31)20(27)24-23-19(26)14-4-3-5-16(10-14)21(28)29/h3-11H,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
InChIKeyZWQHPYIHRWDPDO-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.57
Rot. Bonds5

About 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154658) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154658
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NNC(=O)c2cccc(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C22H19N3O6/c1-12-6-7-13(2)25(12)18-11-15(8-9-17(18)22(30)31)20(27)24-23-19(26)14-4-3-5-16(10-14)21(28)29/h3-11H,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
InChIKeyZWQHPYIHRWDPDO-UHFFFAOYSA-N
XLogP2.57
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic 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 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154658) is 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)NNC(=O)c2cccc(C(=O)O)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is ZWQHPYIHRWDPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-12-6-7-13(2)25(12)18-11-15(8-9-17(18)22(30)31)20(27)24-23-19(26)14-4-3-5-16(10-14)21(28)29/h3-11H,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31).
What are the key properties of 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 421.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-carboxybenzoyl)amino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).