1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid

C23H26N2O5 — CID 175438493

IUPAC1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(CCCOc1ccccc1)NCC(=O)N1CC(c2ccccc2)CC1C(=O)O
InChIInChI=1S/C23H26N2O5/c26-21(12-7-13-30-19-10-5-2-6-11-19)24-15-22(27)25-16-18(14-20(25)23(28)29)17-8-3-1-4-9-17/h1-6,8-11,18,20H,7,12-16H2,(H,24,26)(H,28,29)
InChIKeyQQUPWYRCIVGFAT-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.43
Rot. Bonds9

About 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid

1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 175438493) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID175438493
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(CCCOc1ccccc1)NCC(=O)N1CC(c2ccccc2)CC1C(=O)O
InChIInChI=1S/C23H26N2O5/c26-21(12-7-13-30-19-10-5-2-6-11-19)24-15-22(27)25-16-18(14-20(25)23(28)29)17-8-3-1-4-9-17/h1-6,8-11,18,20H,7,12-16H2,(H,24,26)(H,28,29)
InChIKeyQQUPWYRCIVGFAT-UHFFFAOYSA-N
XLogP2.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225362
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226424
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225698
1-[2-[(2-phenoxyacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119356620
4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal
CID 163226769
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid (CID 175438493) is 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid is O=C(CCCOc1ccccc1)NCC(=O)N1CC(c2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is QQUPWYRCIVGFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c26-21(12-7-13-30-19-10-5-2-6-11-19)24-15-22(27)25-16-18(14-20(25)23(28)29)17-8-3-1-4-9-17/h1-6,8-11,18,20H,7,12-16H2,(H,24,26)(H,28,29).
What are the key properties of 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid?
1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175438493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).