Imipenem And Cilastatin Sodium

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Also known as:

Molecular Formula

C₂₈H₄₃N₆NaO₉S

Molecular Weight

662.7 g/mol

InChI Key

ZUYXKOGCKYEFON-UHFFFAOYSA-M

1 2D Structure

Imipenem And Cilastatin Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;7-(2-amino-2-carboxyethyl)sulfanyl-2-[(2,2-dimethylcyclopropanecarbonyl)amino]hept-2-enoate;3-[2-(aminomethylideneamino)ethylamino]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C16H26N2O5S.C12H18N4O4.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;1-6(17)9-8-4-7(15-3-2-14-5-13)10(12(19)20)16(8)11(9)18;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);5-6,8-9,15,17H,2-4H2,1H3,(H2,13,14)(H,19,20);/q;;+1/p-1

2.1.3 InChI Key

ZUYXKOGCKYEFON-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(C1C2CC(=C(N2C1=O)C(=O)O)NCCN=CN)O.CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)[O-])C.[Na+]

2.2 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₄₃N₆NaO₉S
Molecular Weight	662.7 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	17
Exact Mass	662.27099243 g/mol
Monoisotopic Mass	662.27099243 g/mol
Topological Polar Surface Area	286 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	3