3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid

C31H32BrClN2O4 — CID 20742224

IUPAC3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(Br)c(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H32BrClN2O4/c32-27-15-14-25(19-28(27)33)35-31(39)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(38)34-17-16-29(36)37/h6-15,19,21,26H,1-5,16-18H2,(H,34,38)(H,35,39)(H,36,37)
InChIKeyIEPAVFKVNLJXSM-UHFFFAOYSA-N
MW611.96 g/mol
LogP7.32
Rot. Bonds10

About 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742224) has the molecular formula C31H32BrClN2O4 and a molecular weight of 611.96 g/mol. Its IUPAC name is 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742224
Molecular FormulaC31H32BrClN2O4
Molecular Weight611.96 g/mol
Exact Mass610.12
IUPAC Name3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(Br)c(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H32BrClN2O4/c32-27-15-14-25(19-28(27)33)35-31(39)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(38)34-17-16-29(36)37/h6-15,19,21,26H,1-5,16-18H2,(H,34,38)(H,35,39)(H,36,37)
InChIKeyIEPAVFKVNLJXSM-UHFFFAOYSA-N
XLogP7.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.96
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742281
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742261
3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742280
3-[[4-[3-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742356
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502146
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742224) is 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(Br)c(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is IEPAVFKVNLJXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrClN2O4/c32-27-15-14-25(19-28(27)33)35-31(39)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(38)34-17-16-29(36)37/h6-15,19,21,26H,1-5,16-18H2,(H,34,38)(H,35,39)(H,36,37).
What are the key properties of 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 611.96 g/mol, XLogP of 7.32, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).