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Also known as: Fuq24yt1c9, 916-96-1, Ethylenediamine, n,n'-dibenzyl-, bis(3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamido)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate), Unii-fuq24yt1c9, Einecs 213-024-3, Q27278212

Molecular Formula

C₅₄H₅₈N₈O₁₀S₂

Molecular Weight

1043.2 g/mol

InChI Key

YAYWMARUVKROAQ-VZHMHXRYSA-N

FDA UNII

FUQ24YT1C9

1 2D Structure

Oxacillin Benzathine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

2.1.2 InChI

InChI=1S/2C19H19N3O5S.C16H20N2/c2*1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1

2.1.3 InChI Key

YAYWMARUVKROAQ-VZHMHXRYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

2.1.5 Isomeric SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

2.2 Other Identifiers

2.2.1 UNII

FUQ24YT1C9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Fuq24yt1c9

2. 916-96-1

3. Ethylenediamine, N,n'-dibenzyl-, Bis(3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamido)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate)

4. Unii-fuq24yt1c9

5. Einecs 213-024-3

6. Q27278212

7. 1,2-ethanediamine, N,n'-bis(phenylmethyl)-, Bis((2s,5r,6r)-3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate)

8. 1,2-ethanediamine, N,n'-bis(phenylmethyl)-, Bis((2s- (2alpha,5alpha,6beta))-3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate)

9. 1,2-ethanediamine, N,n'-bis(phenylmethyl)-, Bis((2s-(2.alpha.,5.alpha.,6.beta.))-3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate)

10. 1,2-ethanediamine, N,n'-bis(phenylmethyl)-, Bis(2s,5r,6r)-3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate)

11. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2s,5r,6r)-, Compd. With N,n'-bis(phenylmethyl)-1,2-ethanediamine (2:1)

12. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2s-(2.alpha.,5.alpha.,6.beta.))-, Compd. With N,n'-bis(phenylmethyl)-1,2-ethanediamine (2:1)

13. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2s-(2alpha,5alpha,6beta))-, Compd. With N,n'-bis(phenylmethyl)-1,2- Ethanediamine (2:1)

14. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-6-(((5-methyl-3-phenyl-4-isoxazolyl)carbonyl)amino)-7-oxo-, (2s-(2alpha,5alpha,6beta))-, Compd. With N,n'-bis(phenylmethyl)-1,2-ethanediamine (2:1)

15. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 3,3-dimethyl-6-(5-methyl-3-phenyl-4-isoxazolecarboxamido)-7-oxo-, Compd. With N,n'-dibenzylethylenediamine (2:1)

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₅₄H₅₈N₈O₁₀S₂
Molecular Weight	1043.2 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	15
Exact Mass	1042.37173242 g/mol
Monoisotopic Mass	1042.37173242 g/mol
Topological Polar Surface Area	300 Å²
Heavy Atom Count	74
Formal Charge	0
Complexity	852
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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