4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C27H28N2O5 — CID 78320922

IUPAC4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(CC(=O)O)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C27H28N2O5/c1-17-5-6-18(2)29(17)24-15-21(11-12-23(24)27(33)34)26(32)28-13-3-4-22(16-28)20-9-7-19(8-10-20)14-25(30)31/h5-12,15,22H,3-4,13-14,16H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyJVESFSFZJCGKNV-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.44
Rot. Bonds6

About 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 78320922) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID78320922
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(CC(=O)O)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C27H28N2O5/c1-17-5-6-18(2)29(17)24-15-21(11-12-23(24)27(33)34)26(32)28-13-3-4-22(16-28)20-9-7-19(8-10-20)14-25(30)31/h5-12,15,22H,3-4,13-14,16H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyJVESFSFZJCGKNV-UHFFFAOYSA-N
XLogP4.44
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 78320922) is 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(CC(=O)O)cc3)C2)ccc1C(=O)O.
What is the InChIKey of 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is JVESFSFZJCGKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-17-5-6-18(2)29(17)24-15-21(11-12-23(24)27(33)34)26(32)28-13-3-4-22(16-28)20-9-7-19(8-10-20)14-25(30)31/h5-12,15,22H,3-4,13-14,16H2,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 460.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(carboxymethyl)phenyl]piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 78320922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).