[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate

C18H20N2O4S — CID 5114967

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H20N2O4S/c1-25-11-9-15(20-17(22)13-6-3-2-4-7-13)18(23)24-12-16(21)14-8-5-10-19-14/h2-8,10,15,19H,9,11-12H2,1H3,(H,20,22)
InChIKeyDOELPRNNXZUSQK-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.29
Rot. Bonds9

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate (PubChem CID 5114967) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate
PubChem CID5114967
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H20N2O4S/c1-25-11-9-15(20-17(22)13-6-3-2-4-7-13)18(23)24-12-16(21)14-8-5-10-19-14/h2-8,10,15,19H,9,11-12H2,1H3,(H,20,22)
InChIKeyDOELPRNNXZUSQK-UHFFFAOYSA-N
XLogP2.29
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate (CID 5114967) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is DOELPRNNXZUSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-25-11-9-15(20-17(22)13-6-3-2-4-7-13)18(23)24-12-16(21)14-8-5-10-19-14/h2-8,10,15,19H,9,11-12H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 360.44 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 5114967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).