3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid

C22H21N3O5 — CID 58305699

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C(=O)NO)cc1
InChIInChI=1S/C22H21N3O5/c1-13-12-16(21(23)28)6-9-18(13)25-17(8-11-20(26)27)7-10-19(25)14-2-4-15(5-3-14)22(29)24-30/h2-7,9-10,12,30H,8,11H2,1H3,(H2,23,28)(H,24,29)(H,26,27)
InChIKeyLQRWZKYDVRTIHC-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.69
Rot. Bonds7

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 58305699) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID58305699
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C(=O)NO)cc1
InChIInChI=1S/C22H21N3O5/c1-13-12-16(21(23)28)6-9-18(13)25-17(8-11-20(26)27)7-10-19(25)14-2-4-15(5-3-14)22(29)24-30/h2-7,9-10,12,30H,8,11H2,1H3,(H2,23,28)(H,24,29)(H,26,27)
InChIKeyLQRWZKYDVRTIHC-UHFFFAOYSA-N
XLogP2.69
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321
3-[2-(2-carboxyethyl)-5-(4-methylphenyl)-1H-pyrrol-1-yl]benzoic acid
CID 954343
4-[2-(2-carboxyethyl)-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 954365
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yl)-butyric acid
CID 10832604
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 46174239
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-chloro-2-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 46174240
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-(4-chlorophenyl)-1h-pyrrole-2-propanoic acid
CID 46174245
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-(4-bromophenyl)-1h-pyrrole-2-propanoic acid
CID 46174361
3-(1-(4-carbamoyl-2-methylphenyl)-5-(4-hydroxyphenyl)-1H-pyrrol-2-yl)propanoic acid
CID 46174364
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-chloro-2-formamidophenyl)pyrrol-2-yl]propanoic acid
CID 46174918
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-chloro-2-(dimethylamino)phenyl]pyrrol-2-yl]propanoic acid
CID 46174920
3-[5-(2-Carbamoyl-4-chlorophenyl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174968

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid (CID 58305699) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C(=O)NO)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is LQRWZKYDVRTIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13-12-16(21(23)28)6-9-18(13)25-17(8-11-20(26)27)7-10-19(25)14-2-4-15(5-3-14)22(29)24-30/h2-7,9-10,12,30H,8,11H2,1H3,(H2,23,28)(H,24,29)(H,26,27).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 407.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 58305699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).