3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

C31H28FN3O4 — CID 69428468

IUPAC3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C31H28FN3O4/c32-24-9-5-7-23(19-24)21-34-30(38)27-12-3-1-10-25(27)26-11-2-4-13-28(26)31(39)35(18-15-29(36)37)17-14-22-8-6-16-33-20-22/h1-13,16,19-20H,14-15,17-18,21H2,(H,34,38)(H,36,37)
InChIKeyMSMQZJBMHTZOJT-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.98
Rot. Bonds11

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

3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (PubChem CID 69428468) has the molecular formula C31H28FN3O4 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
PubChem CID69428468
Molecular FormulaC31H28FN3O4
Molecular Weight525.58 g/mol
Exact Mass525.21
IUPAC Name3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C31H28FN3O4/c32-24-9-5-7-23(19-24)21-34-30(38)27-12-3-1-10-25(27)26-11-2-4-13-28(26)31(39)35(18-15-29(36)37)17-14-22-8-6-16-33-20-22/h1-13,16,19-20H,14-15,17-18,21H2,(H,34,38)(H,36,37)
InChIKeyMSMQZJBMHTZOJT-UHFFFAOYSA-N
XLogP4.98
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]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

Related Compounds

3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69427576
3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69429826
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69431332
3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69432761
3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69432184
3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride
CID 66937002
3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69430132
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69427035
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69426125

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (CID 69428468) is 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The InChIKey is MSMQZJBMHTZOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4/c32-24-9-5-7-23(19-24)21-34-30(38)27-12-3-1-10-25(27)26-11-2-4-13-28(26)31(39)35(18-15-29(36)37)17-14-22-8-6-16-33-20-22/h1-13,16,19-20H,14-15,17-18,21H2,(H,34,38)(H,36,37).
What are the key properties of 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid has a molecular weight of 525.58 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69428468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).