[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C18H21ClN2O5S — CID 3540012

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCC1=O
InChIInChI=1S/C18H21ClN2O5S/c1-27-10-8-14(20-17(24)12-4-6-13(19)7-5-12)18(25)26-11-16(23)21-9-2-3-15(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,20,24)
InChIKeyRWJIOFHYCBOJIR-UHFFFAOYSA-N
MW412.90 g/mol
LogP1.88
Rot. Bonds8

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3540012) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3540012
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCC1=O
InChIInChI=1S/C18H21ClN2O5S/c1-27-10-8-14(20-17(24)12-4-6-13(19)7-5-12)18(25)26-11-16(23)21-9-2-3-15(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,20,24)
InChIKeyRWJIOFHYCBOJIR-UHFFFAOYSA-N
XLogP1.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 3540012) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCC1=O.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is RWJIOFHYCBOJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-27-10-8-14(20-17(24)12-4-6-13(19)7-5-12)18(25)26-11-16(23)21-9-2-3-15(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,20,24).
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 412.90 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3540012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).