2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

C24H27N3O4 — CID 108803627

IUPAC2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C24H27N3O4/c28-22-15-18(23(29)25-21(24(30)31)14-17-6-2-1-3-7-17)16-27(22)20-10-8-19(9-11-20)26-12-4-5-13-26/h1-3,6-11,18,21H,4-5,12-16H2,(H,25,29)(H,30,31)
InChIKeyRGRZSIGIVUIEIY-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.45
Rot. Bonds7

About 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 108803627) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID108803627
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C24H27N3O4/c28-22-15-18(23(29)25-21(24(30)31)14-17-6-2-1-3-7-17)16-27(22)20-10-8-19(9-11-20)26-12-4-5-13-26/h1-3,6-11,18,21H,4-5,12-16H2,(H,25,29)(H,30,31)
InChIKeyRGRZSIGIVUIEIY-UHFFFAOYSA-N
XLogP2.45
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]butanedioic acid
CID 108791082
methyl 2-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoate
CID 42650262
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 108791060
(3S)-N-[(2S)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39350752
2-[[2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 4911015
(3S)-N-[(1R)-1,2-diphenylethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 93017480
5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
5-oxo-N-[(2R)-1-oxo-3-phenyl-1-(pyridin-4-ylmethylamino)propan-2-yl]-1-phenylpyrrolidine-3-carboxamide
CID 42654320
(2R)-2-[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 97185645
(3S)-N-[(1R)-1,2-diphenylethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017432
2-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-hydroxypropanoic acid
CID 108800085
(2R)-2-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97215052

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 108803627) is 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)C1CC(=O)N(c2ccc(N3CCCC3)cc2)C1.
What is the InChIKey of 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is RGRZSIGIVUIEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c28-22-15-18(23(29)25-21(24(30)31)14-17-6-2-1-3-7-17)16-27(22)20-10-8-19(9-11-20)26-12-4-5-13-26/h1-3,6-11,18,21H,4-5,12-16H2,(H,25,29)(H,30,31).
What are the key properties of 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 421.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 108803627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).