3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid

C27H25N3O4 — CID 18625805

IUPAC3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESO=C(NCCOc1ccc(CC(C(=O)O)n2cccc2)cc1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C27H25N3O4/c31-26(22-10-8-21(9-11-22)24-5-1-2-14-28-24)29-15-18-34-23-12-6-20(7-13-23)19-25(27(32)33)30-16-3-4-17-30/h1-14,16-17,25H,15,18-19H2,(H,29,31)(H,32,33)
InChIKeyPUMBZDFGFGTXGM-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.23
Rot. Bonds10

About 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid

3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 18625805) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
PubChem CID18625805
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESO=C(NCCOc1ccc(CC(C(=O)O)n2cccc2)cc1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C27H25N3O4/c31-26(22-10-8-21(9-11-22)24-5-1-2-14-28-24)29-15-18-34-23-12-6-20(7-13-23)19-25(27(32)33)30-16-3-4-17-30/h1-14,16-17,25H,15,18-19H2,(H,29,31)(H,32,33)
InChIKeyPUMBZDFGFGTXGM-UHFFFAOYSA-N
XLogP4.23
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)sulfanyl-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
CID 131723785
ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18625702
ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 18625947
methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 86590720
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 86590718
2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoic acid
CID 10030159
methyl 2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 18625956
N-(3-methoxypropyl)-4-pyridin-2-ylbenzamide
CID 110464861
[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino] 2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18626036
2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
CID 10347504
ethyl 2-methyl-5-phenyl-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]pentanoate
CID 18625890
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid (CID 18625805) is 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid is O=C(NCCOc1ccc(CC(C(=O)O)n2cccc2)cc1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?
The InChIKey is PUMBZDFGFGTXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-26(22-10-8-21(9-11-22)24-5-1-2-14-28-24)29-15-18-34-23-12-6-20(7-13-23)19-25(27(32)33)30-16-3-4-17-30/h1-14,16-17,25H,15,18-19H2,(H,29,31)(H,32,33).
What are the key properties of 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid?
3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 455.51 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 18625805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).