[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate

C26H27N3O5S — CID 46816846

IUPAC[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESCC(NC(=O)c1ccccc1NC(=O)COC(=O)CCCNC(=O)c1ccsc1)c1ccccc1
InChIInChI=1S/C26H27N3O5S/c1-18(19-8-3-2-4-9-19)28-26(33)21-10-5-6-11-22(21)29-23(30)16-34-24(31)12-7-14-27-25(32)20-13-15-35-17-20/h2-6,8-11,13,15,17-18H,7,12,14,16H2,1H3,(H,27,32)(H,28,33)(H,29,30)
InChIKeyKCKADDINQVRZAP-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.93
Rot. Bonds11

About [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate

[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate (PubChem CID 46816846) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
PubChem CID46816846
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
SMILESCC(NC(=O)c1ccccc1NC(=O)COC(=O)CCCNC(=O)c1ccsc1)c1ccccc1
InChIInChI=1S/C26H27N3O5S/c1-18(19-8-3-2-4-9-19)28-26(33)21-10-5-6-11-22(21)29-23(30)16-34-24(31)12-7-14-27-25(32)20-13-15-35-17-20/h2-6,8-11,13,15,17-18H,7,12,14,16H2,1H3,(H,27,32)(H,28,33)(H,29,30)
InChIKeyKCKADDINQVRZAP-UHFFFAOYSA-N
XLogP3.93
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306100
N-[4-oxo-4-[1-(4-phenylphenyl)ethylamino]butyl]thiophene-3-carboxamide
CID 24683991
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] cyclopropanecarboxylate
CID 7863523
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-(2-fluorophenoxy)acetate
CID 55316488
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 42900841
methyl 3-phenyl-3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoate
CID 18121213
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 55541537
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 46609485
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] furan-3-carboxylate
CID 46648579
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792122

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate (CID 46816846) is [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate is CC(NC(=O)c1ccccc1NC(=O)COC(=O)CCCNC(=O)c1ccsc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate?
The InChIKey is KCKADDINQVRZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-18(19-8-3-2-4-9-19)28-26(33)21-10-5-6-11-22(21)29-23(30)16-34-24(31)12-7-14-27-25(32)20-13-15-35-17-20/h2-6,8-11,13,15,17-18H,7,12,14,16H2,1H3,(H,27,32)(H,28,33)(H,29,30).
What are the key properties of [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate?
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate has a molecular weight of 493.59 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 4-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 46816846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).