2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid

C28H25N3O4 — CID 23647522

IUPAC2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C28H25N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-23-14-12-22(13-15-23)24-6-4-16-31(27(24)34)18-21-10-8-20(9-11-21)17-26(32)33/h2-16H,17-18H2,1H3,(H,32,33)(H2,29,30,35)
InChIKeyYDSHGKWTPATILZ-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.14
Rot. Bonds7

About 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid

2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid (PubChem CID 23647522) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid
PubChem CID23647522
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C28H25N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-23-14-12-22(13-15-23)24-6-4-16-31(27(24)34)18-21-10-8-20(9-11-21)17-26(32)33/h2-16H,17-18H2,1H3,(H,32,33)(H2,29,30,35)
InChIKeyYDSHGKWTPATILZ-UHFFFAOYSA-N
XLogP5.14
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid (CID 23647522) is 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CC(=O)O)cc3)c2=O)cc1.
What is the InChIKey of 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid?
The InChIKey is YDSHGKWTPATILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-23-14-12-22(13-15-23)24-6-4-16-31(27(24)34)18-21-10-8-20(9-11-21)17-26(32)33/h2-16H,17-18H2,1H3,(H,32,33)(H2,29,30,35).
What are the key properties of 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid?
2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid has a molecular weight of 467.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]acetic acid is sourced from PubChem (CID 23647522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).