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4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-2-amino-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, mixt. with (2S,5R,6R)-6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid

HCID 124201440
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Basic information

CAS
57456-43-6
Standard SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey
HXNPXQZEJAEOCS-TWZKVBNYSA-N
Molecular formula
C35H36ClFN6O10S2
Average molar mass
819.3 g/mol
Monoisotopic mass
818.1606896

Overview

combination of above 2 cpds

Names & identifiers

Preferred name
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-2-amino-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, mixt. with (2S,5R,6R)-6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
IUPAC
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
English name
Suprapen
Molecular formula
C35H36ClFN6O10S2
Molecular weight
819.2759432

Names & synonyms

Suprapen57456-43-6RefChem:9128154-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2R)-2-amino-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, mixt. with (2S,5R,6R)-6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2alpha,5alpha,6beta(S*)))-, mixt. with (2S-(2alpha,5alpha,6beta))-6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acidSCHEMBL29612344

Database identifiers

CAS
57456-43-6
PubChem CID
124201440

Properties

Computed structural propertiesFilling in

Topological polar surface area
296 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
15
Rotatable bonds
8
Heavy atoms
55
Formal charge
0
Complexity
1,350

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