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1,1-Dimethylethyl 7-[2-(2-tritylaminothiazol-4-yl)-2-methoxyimino-acetamido]-8-oxo-3-methoxymethyl-4-thia-1-azabicyclo[4,2,0]oct-2-ene-2-carboxylate

HCID 54521582
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COCC1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C2CS1
InChIKey
YQEZBIBBWUNDLL-UHFFFAOYSA-N
Molecular formula
C38H39N5O6S2
Average molar mass
725.9 g/mol

Names & identifiers

Preferred name
1,1-Dimethylethyl 7-[2-(2-tritylaminothiazol-4-yl)-2-methoxyimino-acetamido]-8-oxo-3-methoxymethyl-4-thia-1-azabicyclo[4,2,0]oct-2-ene-2-carboxylate
IUPAC
tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(methoxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Names & synonyms

SCHEMBL8841111YQEZBIBBWUNDLL-UHFFFAOYSA-N1,1-dimethylethyl 7-[2-(2-tritylaminothiazol-4-yl)-2-methoxyimino-acetamido]-8-oxo-3-methoxymethyl-4-thia-1-azabicyclo[4,2,0]oct-2-en-2-carboxylate1,1-dimethylethyl 7-[2-(2-tritylaminothiazol-4-yl)-2-methoxyimino-acetamido]-8-oxo-3-methoxymethyl-4-thia-1-azabicyclo[4,2,0]oct-2-ene-2-carboxylate

Database identifiers

PubChem CID
54521582

Properties

Computed structural properties

XLogP
6.6
Topological polar surface area
185 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
11
Rotatable bonds
14
Heavy atoms
51
Formal charge
0
Complexity
1,270

Related reactions

4 records
New reaction record
HRID 1376826 reaction equation
HRID 1376826As productuspto-grants-1997_09
HRID 1770192 reaction equation
HRID 1770192As productuspto-grants-1995_01
HRID 2150166 reaction equation
HRID 2150166As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)
HRID 2292578 reaction equation
HRID 2292578As productuspto-grants-1997_11

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes