3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid

C28H26N2O4 — CID 46179279

IUPAC3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2ccn(C(CC(=O)O)c3ccccc3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C28H26N2O4/c1-18-16-21(28(29)33)10-13-23(18)27-24(19-8-11-22(34-2)12-9-19)14-15-30(27)25(17-26(31)32)20-6-4-3-5-7-20/h3-16,25H,17H2,1-2H3,(H2,29,33)(H,31,32)
InChIKeyVDNIBFVTOFORDY-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.30
Rot. Bonds8

About 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid

3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid (PubChem CID 46179279) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid
PubChem CID46179279
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2ccn(C(CC(=O)O)c3ccccc3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C28H26N2O4/c1-18-16-21(28(29)33)10-13-23(18)27-24(19-8-11-22(34-2)12-9-19)14-15-30(27)25(17-26(31)32)20-6-4-3-5-7-20/h3-16,25H,17H2,1-2H3,(H2,29,33)(H,31,32)
InChIKeyVDNIBFVTOFORDY-UHFFFAOYSA-N
XLogP5.30
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid (CID 46179279) is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid is COc1ccc(-c2ccn(C(CC(=O)O)c3ccccc3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid?
The InChIKey is VDNIBFVTOFORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-18-16-21(28(29)33)10-13-23(18)27-24(19-8-11-22(34-2)12-9-19)14-15-30(27)25(17-26(31)32)20-6-4-3-5-7-20/h3-16,25H,17H2,1-2H3,(H2,29,33)(H,31,32).
What are the key properties of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid?
3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 46179279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).