3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

C26H28N4O3 — CID 123412939

IUPAC3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)O)cc2C)cc1
InChIInChI=1S/C26H28N4O3/c1-3-24-28-14-15-29(24)20-7-4-18(5-8-20)23-12-9-21(10-13-25(31)32)30(23)22-11-6-19(26(27)33)16-17(22)2/h4-9,11-12,14-16,26,33H,3,10,13,27H2,1-2H3,(H,31,32)
InChIKeyXQHXFOYTHZVBFK-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.17
Rot. Bonds8

About 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 123412939) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID123412939
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)O)cc2C)cc1
InChIInChI=1S/C26H28N4O3/c1-3-24-28-14-15-29(24)20-7-4-18(5-8-20)23-12-9-21(10-13-25(31)32)30(23)22-11-6-19(26(27)33)16-17(22)2/h4-9,11-12,14-16,26,33H,3,10,13,27H2,1-2H3,(H,31,32)
InChIKeyXQHXFOYTHZVBFK-UHFFFAOYSA-N
XLogP4.17
TPSA106.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-amino-2-methylphenyl)-5-[4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 163932535
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
CID 58305752
3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
CID 123979217
ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate
CID 67175457
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
CID 58305699
4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
CID 90841102
3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 58305694
3-[5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]-1-(2-methyl-4-sulfamoylphenyl)pyrrol-2-yl]propanoic acid
CID 46174413
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
CID 143942745
3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3643938
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 123412939) is 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is CCc1nccn1-c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)O)cc2C)cc1.
What is the InChIKey of 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is XQHXFOYTHZVBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-24-28-14-15-29(24)20-7-4-18(5-8-20)23-12-9-21(10-13-25(31)32)30(23)22-11-6-19(26(27)33)16-17(22)2/h4-9,11-12,14-16,26,33H,3,10,13,27H2,1-2H3,(H,31,32).
What are the key properties of 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 444.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 123412939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).