[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid

C12H16N6O9S — CID 57178976

IUPAC[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid
SMILESCCN1CCN(C(=O)NS(=O)(=O)NC(=O)N2CC(NC(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C12H16N6O9S/c1-2-16-3-4-17(9(21)8(16)20)10(22)14-28(26,27)15-11(23)18-5-6(7(18)19)13-12(24)25/h6,13H,2-5H2,1H3,(H,14,22)(H,15,23)(H,24,25)
InChIKeyICCLFQNSBDRBAG-UHFFFAOYSA-N
MW420.36 g/mol
LogP-3.18
Rot. Bonds4

About [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid

[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid (PubChem CID 57178976) has the molecular formula C12H16N6O9S and a molecular weight of 420.36 g/mol. Its IUPAC name is [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid
PubChem CID57178976
Molecular FormulaC12H16N6O9S
Molecular Weight420.36 g/mol
Exact Mass420.07
IUPAC Name[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid
SMILESCCN1CCN(C(=O)NS(=O)(=O)NC(=O)N2CC(NC(=O)O)C2=O)C(=O)C1=O
InChIInChI=1S/C12H16N6O9S/c1-2-16-3-4-17(9(21)8(16)20)10(22)14-28(26,27)15-11(23)18-5-6(7(18)19)13-12(24)25/h6,13H,2-5H2,1H3,(H,14,22)(H,15,23)(H,24,25)
InChIKeyICCLFQNSBDRBAG-UHFFFAOYSA-N
XLogP-3.18
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 5-3.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid (CID 57178976) is [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid is CCN1CCN(C(=O)NS(=O)(=O)NC(=O)N2CC(NC(=O)O)C2=O)C(=O)C1=O.
What is the InChIKey of [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid?
The InChIKey is ICCLFQNSBDRBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O9S/c1-2-16-3-4-17(9(21)8(16)20)10(22)14-28(26,27)15-11(23)18-5-6(7(18)19)13-12(24)25/h6,13H,2-5H2,1H3,(H,14,22)(H,15,23)(H,24,25).
What are the key properties of [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid?
[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid has a molecular weight of 420.36 g/mol, XLogP of -3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)sulfamoylcarbamoyl]-2-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 57178976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).