2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate

C27H28N2O4 — CID 4946844

IUPAC2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate
SMILESCC(NC(=O)c1ccccc1NC(=O)CCC(=O)OCCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-20(22-12-6-3-7-13-22)28-27(32)23-14-8-9-15-24(23)29-25(30)16-17-26(31)33-19-18-21-10-4-2-5-11-21/h2-15,20H,16-19H2,1H3,(H,28,32)(H,29,30)
InChIKeyGNMAWKGYCWQWCY-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.68
Rot. Bonds10

About 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate

2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate (PubChem CID 4946844) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate.

Molecular Properties

Compound Name2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate
PubChem CID4946844
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate
SMILESCC(NC(=O)c1ccccc1NC(=O)CCC(=O)OCCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-20(22-12-6-3-7-13-22)28-27(32)23-14-8-9-15-24(23)29-25(30)16-17-26(31)33-19-18-21-10-4-2-5-11-21/h2-15,20H,16-19H2,1H3,(H,28,32)(H,29,30)
InChIKeyGNMAWKGYCWQWCY-UHFFFAOYSA-N
XLogP4.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-phenylacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1210513
2-[3-(4-fluorophenyl)propanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 92540792
2-[3-(4-fluorophenyl)propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 92540793
propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4935286
2-(3-chloropropanoylamino)-N-(1-phenylethyl)benzamide
CID 4157890
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518
2-(hexanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 9240215
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306100
2-[[2-(4-aminophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54795752
2-[3-(2,6-dichlorophenyl)propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100600751
2-hydrazinyl-N-(1-phenylethyl)benzamide
CID 62248479
N-[(1R)-1-phenylethyl]-2-[[2-(4-phenylphenyl)acetyl]amino]benzamide
CID 100515353

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate?
The IUPAC name of 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate (CID 4946844) is 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate.
What is the SMILES notation for 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate?
The canonical SMILES for 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate is CC(NC(=O)c1ccccc1NC(=O)CCC(=O)OCCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate?
The InChIKey is GNMAWKGYCWQWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-20(22-12-6-3-7-13-22)28-27(32)23-14-8-9-15-24(23)29-25(30)16-17-26(31)33-19-18-21-10-4-2-5-11-21/h2-15,20H,16-19H2,1H3,(H,28,32)(H,29,30).
What are the key properties of 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate?
2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate has a molecular weight of 444.53 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate is sourced from PubChem (CID 4946844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).