(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid

C25H31N3O5 — CID 12042482

IUPAC(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C25H31N3O5/c1-3-4-5-13-33-19-10-8-17(9-11-19)14-21(25(31)32)27-24(30)20-15-22(29)28(2)23(20)18-7-6-12-26-16-18/h6-12,16,20-21,23H,3-5,13-15H2,1-2H3,(H,27,30)(H,31,32)/t20?,21-,23?/m0/s1
InChIKeySAWNEBBEUABBIH-QKDPSFTKSA-N
MW453.54 g/mol
LogP2.98
Rot. Bonds11

About (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid

(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid (PubChem CID 12042482) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid
PubChem CID12042482
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid
SMILESCCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C25H31N3O5/c1-3-4-5-13-33-19-10-8-17(9-11-19)14-21(25(31)32)27-24(30)20-15-22(29)28(2)23(20)18-7-6-12-26-16-18/h6-12,16,20-21,23H,3-5,13-15H2,1-2H3,(H,27,30)(H,31,32)/t20?,21-,23?/m0/s1
InChIKeySAWNEBBEUABBIH-QKDPSFTKSA-N
XLogP2.98
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic 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 (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid (CID 12042482) is (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid is CCCCCOc1ccc(C[C@H](NC(=O)C2CC(=O)N(C)C2c2cccnc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid?
The InChIKey is SAWNEBBEUABBIH-QKDPSFTKSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-3-4-5-13-33-19-10-8-17(9-11-19)14-21(25(31)32)27-24(30)20-15-22(29)28(2)23(20)18-7-6-12-26-16-18/h6-12,16,20-21,23H,3-5,13-15H2,1-2H3,(H,27,30)(H,31,32)/t20?,21-,23?/m0/s1.
What are the key properties of (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid?
(2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]-3-(4-pentoxyphenyl)propanoic acid is sourced from PubChem (CID 12042482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).