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

C27H26N4O3 — CID 46180959

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C2CC2)cc1
InChIInChI=1S/C27H26N4O3/c1-17-16-20(26(28)34)6-11-23(17)31-22(10-13-25(32)33)9-12-24(31)18-4-7-21(8-5-18)30-15-14-29-27(30)19-2-3-19/h4-9,11-12,14-16,19H,2-3,10,13H2,1H3,(H2,28,34)(H,32,33)
InChIKeyWECAHWVWVASJQH-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.63
Rot. Bonds8

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

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46180959) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46180959
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C2CC2)cc1
InChIInChI=1S/C27H26N4O3/c1-17-16-20(26(28)34)6-11-23(17)31-22(10-13-25(32)33)9-12-24(31)18-4-7-21(8-5-18)30-15-14-29-27(30)19-2-3-19/h4-9,11-12,14-16,19H,2-3,10,13H2,1H3,(H2,28,34)(H,32,33)
InChIKeyWECAHWVWVASJQH-UHFFFAOYSA-N
XLogP4.63
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid (CID 46180959) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2C2CC2)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is WECAHWVWVASJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-16-20(26(28)34)6-11-23(17)31-22(10-13-25(32)33)9-12-24(31)18-4-7-21(8-5-18)30-15-14-29-27(30)19-2-3-19/h4-9,11-12,14-16,19H,2-3,10,13H2,1H3,(H2,28,34)(H,32,33).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 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-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46180959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).