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ACTIVE PHARMA INGREDIENTS

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Also known as: Benzathine ampicillin, 33276-75-4, E1td7am884, 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((2r)-aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2s,5r,6r)-, compd with n,n'-bis(phenylmethyl)-1,2-ethanediamine (2:1), Durapen (tn), Unii-e1td7am884

Molecular Formula

C₄₈H₅₈N₈O₈S₂

Molecular Weight

939.2 g/mol

InChI Key

RHKWJSNGCNASTF-PHGYPNQBSA-N

FDA UNII

E1TD7AM884

1 2D Structure

Ampicillin Benzathine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/2C16H19N3O4S.C16H20N2/c2*1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);1-10,17-18H,11-14H2/t2*9-,10-,11+,14-;/m11./s1

2.1.3 InChI Key

RHKWJSNGCNASTF-PHGYPNQBSA-N

2.1.4 Canonical SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

2.1.5 Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

2.2 Other Identifiers

2.2.1 UNII

E1TD7AM884

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Benzathine Ampicillin

2. 33276-75-4

3. E1td7am884

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

5. Durapen (tn)

6. Unii-e1td7am884

7. N,n'-dibenzylethylenediamine Ampicillin Disalt; Ampicillin Benzathine;

8. N,n'-dibenzylethylenediammonio [2s-[2alpha,5alpha,6beta(s*)]]-bis[6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]

9. Einecs 251-438-6

10. N,n'-dibenzylethylenediammonio (2s-(2alpha,5alpha,6beta(s*)))-bis(6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate)

11. Ampicillin Benzathine [who-dd]

12. D07570

13. Q27122551

14. 1,2-ethanediamine, N,n'-bis(phenylmethyl)-, Bis((2s-(2alpha,5alpha,6beta(s*)))-6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate)

15. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-((aminophenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6beta(s*)))-, Compd With N,n'-bis(phenylmethyl)-1,2- Ethanediamine (2:1)

16. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-, Compd With N,n'-dibenzylethylenediamine (2:1), D-(-)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₅₈N₈O₈S₂
Molecular Weight	939.2 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	15
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	300
Heavy Atom Count	66
Formal Charge	0
Complexity	733
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3