5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid

C31H44FNO5 — CID 58581167

IUPAC5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(OC(C)C)c2CCCCC(=O)O)cc1F
InChIInChI=1S/C31H44FNO5/c1-21(2)38-30-12-7-11-27(28(30)10-5-6-13-31(35)36)23(4)37-20-26(34)19-33-16-8-9-25(33)17-24-15-14-22(3)29(32)18-24/h7,11-12,14-15,18,21,23,25-26,34H,5-6,8-10,13,16-17,19-20H2,1-4H3,(H,35,36)/t23-,25+,26-/m1/s1
InChIKeyGAPUACVAXAIWOB-DMTNHVFBSA-N
MW529.69 g/mol
LogP5.86
Rot. Bonds15

About 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid

5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid (PubChem CID 58581167) has the molecular formula C31H44FNO5 and a molecular weight of 529.69 g/mol. Its IUPAC name is 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid
PubChem CID58581167
Molecular FormulaC31H44FNO5
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(OC(C)C)c2CCCCC(=O)O)cc1F
InChIInChI=1S/C31H44FNO5/c1-21(2)38-30-12-7-11-27(28(30)10-5-6-13-31(35)36)23(4)37-20-26(34)19-33-16-8-9-25(33)17-24-15-14-22(3)29(32)18-24/h7,11-12,14-15,18,21,23,25-26,34H,5-6,8-10,13,16-17,19-20H2,1-4H3,(H,35,36)/t23-,25+,26-/m1/s1
InChIKeyGAPUACVAXAIWOB-DMTNHVFBSA-N
XLogP5.86
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid?
The IUPAC name of 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid (CID 58581167) is 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid.
What is the SMILES notation for 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid?
The canonical SMILES for 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2cccc(OC(C)C)c2CCCCC(=O)O)cc1F.
What is the InChIKey of 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid?
The InChIKey is GAPUACVAXAIWOB-DMTNHVFBSA-N. The full InChI is InChI=1S/C31H44FNO5/c1-21(2)38-30-12-7-11-27(28(30)10-5-6-13-31(35)36)23(4)37-20-26(34)19-33-16-8-9-25(33)17-24-15-14-22(3)29(32)18-24/h7,11-12,14-15,18,21,23,25-26,34H,5-6,8-10,13,16-17,19-20H2,1-4H3,(H,35,36)/t23-,25+,26-/m1/s1.
What are the key properties of 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid?
5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid has a molecular weight of 529.69 g/mol, XLogP of 5.86, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-6-propan-2-yloxyphenyl]pentanoic acid is sourced from PubChem (CID 58581167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).