3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

C26H28ClN3O4 — CID 10206153

IUPAC3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCCCc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)NC(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C26H28ClN3O4/c1-3-6-19-13-14-30(16-20-7-4-5-8-21(20)27)25(33)24(19)29-26(34)28-22(15-23(31)32)18-11-9-17(2)10-12-18/h4-5,7-14,22H,3,6,15-16H2,1-2H3,(H,31,32)(H2,28,29,34)
InChIKeyXJBLYQPDBGBSNJ-UHFFFAOYSA-N
MW481.98 g/mol
LogP5.15
Rot. Bonds9

About 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 10206153) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID10206153
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCCCc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)NC(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C26H28ClN3O4/c1-3-6-19-13-14-30(16-20-7-4-5-8-21(20)27)25(33)24(19)29-26(34)28-22(15-23(31)32)18-11-9-17(2)10-12-18/h4-5,7-14,22H,3,6,15-16H2,1-2H3,(H,31,32)(H2,28,29,34)
InChIKeyXJBLYQPDBGBSNJ-UHFFFAOYSA-N
XLogP5.15
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)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 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 10206153) is 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is CCCc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)NC(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is XJBLYQPDBGBSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-3-6-19-13-14-30(16-20-7-4-5-8-21(20)27)25(33)24(19)29-26(34)28-22(15-23(31)32)18-11-9-17(2)10-12-18/h4-5,7-14,22H,3,6,15-16H2,1-2H3,(H,31,32)(H2,28,29,34).
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 481.98 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-propyl-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 10206153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).