6-{2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

HCID 4835
Substructure searchFind similar structures

Basic information

Standard SMILES
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O
InChIKey
IVBHGBMCVLDMKU-UHFFFAOYSA-N
Molecular formula
C23H27N5O7S
Average molar mass
517.6 g/mol

Names & identifiers

Preferred name
6-{2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC
6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Names & synonyms

SCHEMBL4486297498531-49-06-{2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidCHEMBL1616926EBC-13282STK397060AKOS005434036DB-017799ST50891174EN300-276946956-(2-(4-ethyl-2,3-dioxopiperazine-1-carboxamido)-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Show more names
6-{2-[(4-ethyl-2,3-dioxo(1,4-diazaperhydroinyl))carbonylamino]-2-phenylacetyla mino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6beta-[(R)-2-(4-ethyl-2,3-dioxo-piperazine-1-carbonylamino)-2-phenyl-acetylamino]-penicillanic acid

Database identifiers

PubChem CID
4835
ChEMBL
CHEMBL1616926

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
182 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
6
Heavy atoms
36

Experimental & physicochemical properties

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Related reactions

1 records
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Linked notes

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