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

C37H39NO5 — CID 87416951

IUPAC3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(=O)/C(=C/C(=O)c2ccc(C3CCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C37H39NO5/c39-34(30-16-12-28(13-17-30)26-8-4-5-9-26)24-33(29-14-10-27(11-15-29)25-6-2-1-3-7-25)36(42)31-18-20-32(21-19-31)37(43)38-23-22-35(40)41/h10-21,24-26H,1-9,22-23H2,(H,38,43)(H,40,41)/b33-24+
InChIKeyQMLFFUOTPNEXHX-IWBSIUBASA-N
MW577.72 g/mol
LogP7.75
Rot. Bonds11

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

3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 87416951) has the molecular formula C37H39NO5 and a molecular weight of 577.72 g/mol. Its IUPAC name is 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
PubChem CID87416951
Molecular FormulaC37H39NO5
Molecular Weight577.72 g/mol
Exact Mass577.28
IUPAC Name3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(=O)/C(=C/C(=O)c2ccc(C3CCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C37H39NO5/c39-34(30-16-12-28(13-17-30)26-8-4-5-9-26)24-33(29-14-10-27(11-15-29)25-6-2-1-3-7-25)36(42)31-18-20-32(21-19-31)37(43)38-23-22-35(40)41/h10-21,24-26H,1-9,22-23H2,(H,38,43)(H,40,41)/b33-24+
InChIKeyQMLFFUOTPNEXHX-IWBSIUBASA-N
XLogP7.75
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

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3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid (CID 87416951) is 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C/C(=O)c2ccc(C3CCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid?
The InChIKey is QMLFFUOTPNEXHX-IWBSIUBASA-N. The full InChI is InChI=1S/C37H39NO5/c39-34(30-16-12-28(13-17-30)26-8-4-5-9-26)24-33(29-14-10-27(11-15-29)25-6-2-1-3-7-25)36(42)31-18-20-32(21-19-31)37(43)38-23-22-35(40)41/h10-21,24-26H,1-9,22-23H2,(H,38,43)(H,40,41)/b33-24+.
What are the key properties of 3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid?
3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 577.72 g/mol, XLogP of 7.75, 11 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-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87416951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).