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Also known as: Meropenem & vaborbactam, Meropenem + vaborbactam, 2031124-72-6, Vabomere, Meropenem / vaborbactam, Meropenem and vaborbactam

Molecular Formula

C₂₉H₄₁BN₄O₁₀S₂

Molecular Weight

680.6 g/mol

InChI Key

SDJYWZHQLNEXKV-SSHSFQATSA-N

1 2D Structure

Meropenem And Vaborbactam

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid

2.1.2 InChI

InChI=1S/C17H25N3O5S.C12H16BNO5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t7-,8-,9+,10+,11-,12-;8-,10-/m10/s1

2.1.3 InChI Key

SDJYWZHQLNEXKV-SSHSFQATSA-N

2.1.4 Canonical SMILES

B1(C(CCC(O1)CC(=O)O)NC(=O)CC2=CC=CS2)O.CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O

2.1.5 Isomeric SMILES

B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)CC2=CC=CS2)O.C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Meropenem - Vaborbactam

2. Meropenem And Vaborbactam

3. Meropenem Vaborbactam Drug Combination

4. Vabomere

2.2.2 Depositor-Supplied Synonyms

1. Meropenem & Vaborbactam

2. Meropenem + Vaborbactam

3. 2031124-72-6

4. Vabomere

5. Meropenem / Vaborbactam

6. Meropenem And Vaborbactam

7. Meropenem Mixture With Vaborbactam

8. (4r,5s,6s)-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid;2-[(3r,6s)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic Acid

2.3 Create Date

2014-12-31

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₁BN₄O₁₀S₂
Molecular Weight	680.6 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	10
Exact Mass	680.2357160 g/mol
Monoisotopic Mass	680.2357160 g/mol
Topological Polar Surface Area	260 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1050
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	2