3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid

C26H31N3O4 — CID 73349139

IUPAC3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid
SMILESCCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIInChI=1S/C26H31N3O4/c1-4-14-28(23(30)16-24(31)32)25-17(2)15-22(20-8-6-5-7-9-20)29(26(25)33)18(3)19-10-12-21(27)13-11-19/h5-13,18,22H,4,14-16,27H2,1-3H3,(H,31,32)/t18-,22?/m0/s1
InChIKeyCCFUBKFBAQEAGV-HXBUSHRASA-N
MW449.55 g/mol
LogP4.29
Rot. Bonds8

About 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid

3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid (PubChem CID 73349139) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid
PubChem CID73349139
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid
SMILESCCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O
InChIInChI=1S/C26H31N3O4/c1-4-14-28(23(30)16-24(31)32)25-17(2)15-22(20-8-6-5-7-9-20)29(26(25)33)18(3)19-10-12-21(27)13-11-19/h5-13,18,22H,4,14-16,27H2,1-3H3,(H,31,32)/t18-,22?/m0/s1
InChIKeyCCFUBKFBAQEAGV-HXBUSHRASA-N
XLogP4.29
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic 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 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid (CID 73349139) is 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid is CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O.
What is the InChIKey of 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid?
The InChIKey is CCFUBKFBAQEAGV-HXBUSHRASA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-14-28(23(30)16-24(31)32)25-17(2)15-22(20-8-6-5-7-9-20)29(26(25)33)18(3)19-10-12-21(27)13-11-19/h5-13,18,22H,4,14-16,27H2,1-3H3,(H,31,32)/t18-,22?/m0/s1.
What are the key properties of 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid?
3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid is sourced from PubChem (CID 73349139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).