3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid

C30H32N2O3 — CID 143142785

IUPAC3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid
SMILESCC1=C(CCOc2ccc(CC(NCCc3ccccc3)C(=O)O)cc2)N=C(c2ccccc2)C1
InChIInChI=1S/C30H32N2O3/c1-22-20-28(25-10-6-3-7-11-25)32-27(22)17-19-35-26-14-12-24(13-15-26)21-29(30(33)34)31-18-16-23-8-4-2-5-9-23/h2-15,29,31H,16-21H2,1H3,(H,33,34)
InChIKeyFCJKHQAJOXPRQB-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.45
Rot. Bonds12

About 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid

3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid (PubChem CID 143142785) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid
PubChem CID143142785
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid
SMILESCC1=C(CCOc2ccc(CC(NCCc3ccccc3)C(=O)O)cc2)N=C(c2ccccc2)C1
InChIInChI=1S/C30H32N2O3/c1-22-20-28(25-10-6-3-7-11-25)32-27(22)17-19-35-26-14-12-24(13-15-26)21-29(30(33)34)31-18-16-23-8-4-2-5-9-23/h2-15,29,31H,16-21H2,1H3,(H,33,34)
InChIKeyFCJKHQAJOXPRQB-UHFFFAOYSA-N
XLogP5.45
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid?
The IUPAC name of 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid (CID 143142785) is 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid.
What is the SMILES notation for 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid?
The canonical SMILES for 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid is CC1=C(CCOc2ccc(CC(NCCc3ccccc3)C(=O)O)cc2)N=C(c2ccccc2)C1.
What is the InChIKey of 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid?
The InChIKey is FCJKHQAJOXPRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-22-20-28(25-10-6-3-7-11-25)32-27(22)17-19-35-26-14-12-24(13-15-26)21-29(30(33)34)31-18-16-23-8-4-2-5-9-23/h2-15,29,31H,16-21H2,1H3,(H,33,34).
What are the key properties of 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid?
3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid has a molecular weight of 468.60 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methyl-2-phenyl-3H-pyrrol-5-yl)ethoxy]phenyl]-2-(2-phenylethylamino)propanoic acid is sourced from PubChem (CID 143142785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).