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

C22H20N6O3 — CID 56679232

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cnc(-n2ccnc2)nc1
InChIInChI=1S/C22H20N6O3/c1-14-10-15(21(23)31)2-5-18(14)28-17(4-7-20(29)30)3-6-19(28)16-11-25-22(26-12-16)27-9-8-24-13-27/h2-3,5-6,8-13H,4,7H2,1H3,(H2,23,31)(H,29,30)
InChIKeyYKATXLWDPVTIDC-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.54
Rot. Bonds7

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid (PubChem CID 56679232) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid
PubChem CID56679232
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cnc(-n2ccnc2)nc1
InChIInChI=1S/C22H20N6O3/c1-14-10-15(21(23)31)2-5-18(14)28-17(4-7-20(29)30)3-6-19(28)16-11-25-22(26-12-16)27-9-8-24-13-27/h2-3,5-6,8-13H,4,7H2,1H3,(H2,23,31)(H,29,30)
InChIKeyYKATXLWDPVTIDC-UHFFFAOYSA-N
XLogP2.54
TPSA128.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-6022
CID 44623946
3-[N-(2-carboxybenzoyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10026868
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
(4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)((S)-3-(methyl(propyl)amino)pyrrolidin-1-yl)methanone
CID 44562736
(4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)((S)-3-(methylamino)pyrrolidin-1-yl)methanone
CID 44562738
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[5-(2-ethylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
CID 46174414
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-3-yl]pyrrol-2-yl]propanoic acid
CID 46174415
3-(1-(4-Carbamoyl-2-methylphenyl)-5-(4-(2-methyl-1h-imidazol-1-yl)thiophen-2-yl)-1h-pyrrol-2-yl)propanoic acid
CID 46174418
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[5-(2-methylimidazol-1-yl)thiophen-2-yl]pyrrol-2-yl]propanoic acid
CID 46174485
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-imidazol-1-ylthiophen-2-yl)pyrrol-2-yl]propanoic acid
CID 46174486
1-[4-(Aminocarbonyl)-2-methylphenyl]-5-[4-(2-ethyl-1h-imidazol-1-yl)phenyl]-1h-pyrrole-2-propanoic acid
CID 46174487

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid (CID 56679232) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1cnc(-n2ccnc2)nc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid?
The InChIKey is YKATXLWDPVTIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-14-10-15(21(23)31)2-5-18(14)28-17(4-7-20(29)30)3-6-19(28)16-11-25-22(26-12-16)27-9-8-24-13-27/h2-3,5-6,8-13H,4,7H2,1H3,(H2,23,31)(H,29,30).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid has a molecular weight of 416.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(2-imidazol-1-ylpyrimidin-5-yl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 56679232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).