(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate

C26H23NO7S — CID 5104878

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2cccs2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C26H23NO7S/c1-17(25(31)18-6-3-2-4-7-18)34-26(32)19-9-11-20(12-10-19)27-23(29)13-14-24(30)33-16-21(28)22-8-5-15-35-22/h2-12,15,17H,13-14,16H2,1H3,(H,27,29)
InChIKeyOPKOXIXKROHLNJ-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.32
Rot. Bonds11

About (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate

(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate (PubChem CID 5104878) has the molecular formula C26H23NO7S and a molecular weight of 493.54 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate
PubChem CID5104878
Molecular FormulaC26H23NO7S
Molecular Weight493.54 g/mol
Exact Mass493.12
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2cccs2)cc1)C(=O)c1ccccc1
InChIInChI=1S/C26H23NO7S/c1-17(25(31)18-6-3-2-4-7-18)34-26(32)19-9-11-20(12-10-19)27-23(29)13-14-24(30)33-16-21(28)22-8-5-15-35-22/h2-12,15,17H,13-14,16H2,1H3,(H,27,29)
InChIKeyOPKOXIXKROHLNJ-UHFFFAOYSA-N
XLogP4.32
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate with MolForge

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-fluorophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 5107360
(1-oxo-1-phenylpropan-2-yl) 4-[[5-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 3365886
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 5016828
[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate
CID 5189095
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
2-methylpropyl 4-[(4-oxo-4-phenacyloxybutanoyl)amino]benzoate
CID 3112611
(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 3158842
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169
(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3577313
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
[2-(4-benzamidophenyl)-2-oxoethyl] 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 24519805

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate (CID 5104878) is (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate is CC(OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2cccs2)cc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate?
The InChIKey is OPKOXIXKROHLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7S/c1-17(25(31)18-6-3-2-4-7-18)34-26(32)19-9-11-20(12-10-19)27-23(29)13-14-24(30)33-16-21(28)22-8-5-15-35-22/h2-12,15,17H,13-14,16H2,1H3,(H,27,29).
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate?
(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate has a molecular weight of 493.54 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 5104878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).