3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

C32H30FN3O4 — CID 69431332

IUPAC3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
SMILESCC(NC(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C32H30FN3O4/c1-22(24-12-14-25(33)15-13-24)35-31(39)28-10-4-2-8-26(28)27-9-3-5-11-29(27)32(40)36(20-17-30(37)38)19-16-23-7-6-18-34-21-23/h2-15,18,21-22H,16-17,19-20H2,1H3,(H,35,39)(H,37,38)
InChIKeyGVQWPNJRRQRICL-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.54
Rot. Bonds11

About 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (PubChem CID 69431332) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
PubChem CID69431332
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
SMILESCC(NC(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1cccnc1)c1ccc(F)cc1
InChIInChI=1S/C32H30FN3O4/c1-22(24-12-14-25(33)15-13-24)35-31(39)28-10-4-2-8-26(28)27-9-3-5-11-29(27)32(40)36(20-17-30(37)38)19-16-23-7-6-18-34-21-23/h2-15,18,21-22H,16-17,19-20H2,1H3,(H,35,39)(H,37,38)
InChIKeyGVQWPNJRRQRICL-UHFFFAOYSA-N
XLogP5.54
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid with MolForge

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Related Compounds

3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-4-ylethyl)amino]propanoic acid
CID 69429524
3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69432184
3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69427576
3-[2-(4-methylphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428930
3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69428468
3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69429826
3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69432761
3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
CID 69430275
3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69429290
3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69430132
3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69428460
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427873

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (CID 69431332) is 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is CC(NC(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CCc1cccnc1)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The InChIKey is GVQWPNJRRQRICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-22(24-12-14-25(33)15-13-24)35-31(39)28-10-4-2-8-26(28)27-9-3-5-11-29(27)32(40)36(20-17-30(37)38)19-16-23-7-6-18-34-21-23/h2-15,18,21-22H,16-17,19-20H2,1H3,(H,35,39)(H,37,38).
What are the key properties of 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid has a molecular weight of 539.61 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69431332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).