2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid

C25H20BrClN2O5 — CID 69128722

IUPAC2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cc(C#N)cc(OC)c1-c1ccc(CC(NC(=O)c2cc(Cl)ccc2Br)C(=O)O)cc1
InChIInChI=1S/C25H20BrClN2O5/c1-33-21-10-15(13-28)11-22(34-2)23(21)16-5-3-14(4-6-16)9-20(25(31)32)29-24(30)18-12-17(27)7-8-19(18)26/h3-8,10-12,20H,9H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyKWXQNAARSWPJDG-UHFFFAOYSA-N
MW543.80 g/mol
LogP5.08
Rot. Bonds8

About 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid

2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 69128722) has the molecular formula C25H20BrClN2O5 and a molecular weight of 543.80 g/mol. Its IUPAC name is 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID69128722
Molecular FormulaC25H20BrClN2O5
Molecular Weight543.80 g/mol
Exact Mass542.02
IUPAC Name2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cc(C#N)cc(OC)c1-c1ccc(CC(NC(=O)c2cc(Cl)ccc2Br)C(=O)O)cc1
InChIInChI=1S/C25H20BrClN2O5/c1-33-21-10-15(13-28)11-22(34-2)23(21)16-5-3-14(4-6-16)9-20(25(31)32)29-24(30)18-12-17(27)7-8-19(18)26/h3-8,10-12,20H,9H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyKWXQNAARSWPJDG-UHFFFAOYSA-N
XLogP5.08
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]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

(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
2-[(2-amino-5-bromobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 18422774
(2S)-5-amino-2-[(5-chloro-2-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 29054204
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11385630
2-bromo-5-chloro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 78890426
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146217483
(2S)-3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 146217461

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 69128722) is 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cc(C#N)cc(OC)c1-c1ccc(CC(NC(=O)c2cc(Cl)ccc2Br)C(=O)O)cc1.
What is the InChIKey of 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is KWXQNAARSWPJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O5/c1-33-21-10-15(13-28)11-22(34-2)23(21)16-5-3-14(4-6-16)9-20(25(31)32)29-24(30)18-12-17(27)7-8-19(18)26/h3-8,10-12,20H,9H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid?
2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 543.80 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-chlorobenzoyl)amino]-3-[4-(4-cyano-2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 69128722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).