3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid

C36H39NO5 — CID 23508896

IUPAC3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
SMILESCC(C)Cc1ccc(C(=O)/C=C(/C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C36H39NO5/c1-24(2)22-25-8-10-29(11-9-25)33(38)23-32(28-14-12-27(13-15-28)26-6-4-3-5-7-26)35(41)30-16-18-31(19-17-30)36(42)37-21-20-34(39)40/h8-19,23-24,26H,3-7,20-22H2,1-2H3,(H,37,42)(H,39,40)/b32-23+
InChIKeyKVQYYRNBVZZDQI-AWSUPERCSA-N
MW565.71 g/mol
LogP7.29
Rot. Bonds12

About 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid

3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 23508896) has the molecular formula C36H39NO5 and a molecular weight of 565.71 g/mol. Its IUPAC name is 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
PubChem CID23508896
Molecular FormulaC36H39NO5
Molecular Weight565.71 g/mol
Exact Mass565.28
IUPAC Name3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
SMILESCC(C)Cc1ccc(C(=O)/C=C(/C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C36H39NO5/c1-24(2)22-25-8-10-29(11-9-25)33(38)23-32(28-14-12-27(13-15-28)26-6-4-3-5-7-26)35(41)30-16-18-31(19-17-30)36(42)37-21-20-34(39)40/h8-19,23-24,26H,3-7,20-22H2,1-2H3,(H,37,42)(H,39,40)/b32-23+
InChIKeyKVQYYRNBVZZDQI-AWSUPERCSA-N
XLogP7.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
CID 87416951
3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-oxo-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
CID 20742335
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[3-(4-bromo-3-chloroanilino)-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742224
5-(4-cyclopentylphenyl)-4-methylpentanoic acid
CID 70538154
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742281
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681
2-[(4-cyclohexylbenzoyl)amino]acetic acid
CID 82485147
3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502146

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid (CID 23508896) is 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid is CC(C)Cc1ccc(C(=O)/C=C(/C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid?
The InChIKey is KVQYYRNBVZZDQI-AWSUPERCSA-N. The full InChI is InChI=1S/C36H39NO5/c1-24(2)22-25-8-10-29(11-9-25)33(38)23-32(28-14-12-27(13-15-28)26-6-4-3-5-7-26)35(41)30-16-18-31(19-17-30)36(42)37-21-20-34(39)40/h8-19,23-24,26H,3-7,20-22H2,1-2H3,(H,37,42)(H,39,40)/b32-23+.
What are the key properties of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid?
3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 565.71 g/mol, XLogP of 7.29, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23508896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).