chempirical

Imipenem-cilastatin mixt.

C28H43N5O9S2CAS 92309-29-0657.80 g/mol

Open in Covalent MOL file
ONHSNH2OHOOOHOHONOHOSNHNH
AlcoholAlkeneAmideCarboxylic acidLactamPrimary amineSulfide

Properties

Molecular formula
C28H43N5O9S2
Molar mass
657.80 g/mol
Exact mass
657.2502 Da
logP
2.10Crippen estimate
Polar surface area
246.9 Ų
H-bond donors / acceptors
8 / 10
Rotatable bonds
18
Stereocentres
S, R, R, S, Rin SMILES atom order

Identifiers

CAS number
92309-29-0
SMILES
CC1(C)C[C@@H]1C(O)=N/C(=CCCCCSC[C@H](N)C(=O)O)C(=O)O.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
InChIKey
NCCJWSXETVVUHK-ZYSAIPPVSA-N
InChI
InChI=1S/C16H26N2O5S.C12H17N3O4S/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(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/b12-6-;/t10-,11+;6-,7-,9-/m11/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, (5R,6S)-, mixt. with (2Z)-7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid
  • 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, [5R-[5α,6α(R*)]]-, mixt. with [R-[R*,S*-(Z)]]-7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-2-heptenoic acid
  • 2-Heptenoic acid, 7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-, [R-[R*,S*-(Z)]]-, mixt. contg.
  • 2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2Z)-, mixt. contg.
  • Cilastatin-imipenem mixt.
  • Primaxin
  • Tainem
  • Primaxin IV

Work with Imipenem-cilastatin mixt.

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cilastatin82009-34-560 % similar Imipenem64221-86-956 % similar Imipenem monohydrate74431-23-554 % similar Thienamycin59995-64-141 % similar (2Z)-7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid877674-77-638 % similar Cilastatin sodium81129-83-135 % similar Panipenem87726-17-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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