3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

C31H31N3O5 — CID 23647667

IUPAC3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C31H31N3O5/c1-20-6-7-21(2)27(17-20)33-31(38)32-26-14-13-24(18-28(26)39-3)25-5-4-16-34(30(25)37)19-23-10-8-22(9-11-23)12-15-29(35)36/h4-11,13-14,16-18H,12,15,19H2,1-3H3,(H,35,36)(H2,32,33,38)
InChIKeyFJQOIVAGPXCDDW-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.85
Rot. Bonds9

About 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 23647667) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
PubChem CID23647667
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C31H31N3O5/c1-20-6-7-21(2)27(17-20)33-31(38)32-26-14-13-24(18-28(26)39-3)25-5-4-16-34(30(25)37)19-23-10-8-22(9-11-23)12-15-29(35)36/h4-11,13-14,16-18H,12,15,19H2,1-3H3,(H,35,36)(H2,32,33,38)
InChIKeyFJQOIVAGPXCDDW-UHFFFAOYSA-N
XLogP5.85
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (CID 23647667) is 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The InChIKey is FJQOIVAGPXCDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-20-6-7-21(2)27(17-20)33-31(38)32-26-14-13-24(18-28(26)39-3)25-5-4-16-34(30(25)37)19-23-10-8-22(9-11-23)12-15-29(35)36/h4-11,13-14,16-18H,12,15,19H2,1-3H3,(H,35,36)(H2,32,33,38).
What are the key properties of 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 525.61 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-[(2,5-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).