3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid

C33H34N2O5 — CID 20742221

IUPAC3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(=O)c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C33H34N2O5/c1-22(36)24-15-17-29(18-16-24)35-33(40)30(27-13-11-26(12-14-27)25-5-3-2-4-6-25)21-23-7-9-28(10-8-23)32(39)34-20-19-31(37)38/h5,7-18,30H,2-4,6,19-21H2,1H3,(H,34,39)(H,35,40)(H,37,38)
InChIKeyWYHROPUVNJMWHH-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.02
Rot. Bonds11

About 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742221) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742221
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(=O)c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C33H34N2O5/c1-22(36)24-15-17-29(18-16-24)35-33(40)30(27-13-11-26(12-14-27)25-5-3-2-4-6-25)21-23-7-9-28(10-8-23)32(39)34-20-19-31(37)38/h5,7-18,30H,2-4,6,19-21H2,1H3,(H,34,39)(H,35,40)(H,37,38)
InChIKeyWYHROPUVNJMWHH-UHFFFAOYSA-N
XLogP6.02
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[3-amino-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67488997
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-(3-sulfanylanilino)propyl]benzoyl]amino]propanoic acid
CID 67765482
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
CID 20742146
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742138
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742160
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742180
3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742073
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742165
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742130
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742131
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742141

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742221) is 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid is CC(=O)c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is WYHROPUVNJMWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-22(36)24-15-17-29(18-16-24)35-33(40)30(27-13-11-26(12-14-27)25-5-3-2-4-6-25)21-23-7-9-28(10-8-23)32(39)34-20-19-31(37)38/h5,7-18,30H,2-4,6,19-21H2,1H3,(H,34,39)(H,35,40)(H,37,38).
What are the key properties of 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 6.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-acetylanilino)-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).