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Chemistry

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Also known as: Tbpm-pi-hbr, Spr994, Nt65dx774j, Spr-994, Tebipenem pivoxil hydrobromide [usan], 1381788-20-0

Molecular Formula

C₂₂H₃₂BrN₃O₆S₂

Molecular Weight

578.5 g/mol

InChI Key

MMWWBQNLJKFAIN-HXLQFWNVSA-N

FDA UNII

NT65DX774J

1 2D Structure

Tebipenem Pivoxil Hydrobromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dimethylpropanoyloxymethyl (4R,5S,6S)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;hydrobromide

2.1.2 InChI

InChI=1S/C22H31N3O6S2.BrH/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21;/h11-15,26H,6-10H2,1-5H3;1H/t11-,12-,14-,15-;/m1./s1

2.1.3 InChI Key

MMWWBQNLJKFAIN-HXLQFWNVSA-N

2.1.4 Canonical SMILES

CC1C2C(C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C)C(C)O.Br

2.1.5 Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN(C3)C4=NCCS4)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O.Br

2.2 Other Identifiers

2.2.1 UNII

NT65DX774J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Spr994

2. Tebipenem

2.3.2 Depositor-Supplied Synonyms

1. Tbpm-pi-hbr

2. Spr994

3. Nt65dx774j

4. Spr-994

5. Tebipenem Pivoxil Hydrobromide [usan]

6. 1381788-20-0

7. Tebipenem Pivoxil Hydrobromide (usan)

8. 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic Acid, 3-((1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl)thio)-6-((1r)-1-hydroxyethyl)-4-methyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl Ester, Hydrobromide (1:1), (4r,5s,6s)-

9. Unii-nt65dx774j

10. Chembl4297677

11. D11421

12. ((2,2-dimethylpropanoyl)oxy)methyl (4r,5s,6s)-3-((1-(4,5-dihydrothiazol-2-yl)azetidin-3-yl)sulfanyl)-6-((1r)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylate Monohydrobromide

2.4 Create Date

2018-11-11

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₂BrN₃O₆S₂
Molecular Weight	578.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	577.09159 g/mol
Monoisotopic Mass	577.09159 g/mol
Topological Polar Surface Area	159 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	908
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2