[2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate

C21H24N2O4S — CID 4780977

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate
SMILESCCCNC(=O)NC(=O)COC(=O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-2-13-22-21(26)23-18(24)14-27-19(25)15-28-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,2,13-15H2,1H3,(H2,22,23,24,26)
InChIKeyIIXXNKUKSCYONH-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.29
Rot. Bonds9

About [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate (PubChem CID 4780977) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate
PubChem CID4780977
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate
SMILESCCCNC(=O)NC(=O)COC(=O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-2-13-22-21(26)23-18(24)14-27-19(25)15-28-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,2,13-15H2,1H3,(H2,22,23,24,26)
InChIKeyIIXXNKUKSCYONH-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate (CID 4780977) is [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate is CCCNC(=O)NC(=O)COC(=O)CSC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate?
The InChIKey is IIXXNKUKSCYONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-2-13-22-21(26)23-18(24)14-27-19(25)15-28-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,2,13-15H2,1H3,(H2,22,23,24,26).
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate has a molecular weight of 400.50 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 2-benzhydrylsulfanylacetate is sourced from PubChem (CID 4780977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).