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Molecule

Imipenem-Cilastatin Mixt.

CAS: 92309-29-0 · C28H43N5O9S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number
92309-29-0
Molecular Formula
C28H43N5O9S2
Molecular Mass
657.81 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

  • Imipenem-Cilastatin Mixt. Synonym
  • 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 Synonym
  • 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 Synonym
  • 2-Heptenoic acid, 7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-, [R-[R*,S*-(Z)]]-, mixt. contg. Synonym
  • 2-Heptenoic acid, 7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2Z)-, mixt. contg. Synonym
  • Cilastatin-imipenem mixt. Synonym
  • Primaxin Synonym
  • Imipenem-cilastatin mixt. Synonym
  • Tainem Synonym
  • Primaxin IV Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 657.81 g/mol CAS Common Chemistry
657.812 g/mol RDKit
657.798 g/mol chempirical lib
Canonical SMILES O=C(O)C(=CCCCCSCC(N)C(=O)O)NC(=O)C1CC1(C)C.O=C(O)C1=C(SCCNC=N)CC2N1C(=O)C2C(O)C CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=NCCJWSXETVVUHK-ZYSAIPPVSA-N CAS Common Chemistry
Name Imipenem-cilastatin mixt. CAS Common Chemistry
Heavy Atom Count 44 RDKit
Hydrogen Bond Acceptors 10 RDKit
Hydrogen Bond Donors 8 RDKit
Rotatable Bonds 18 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 246.92999999999998 Ų RDKit
246.93 Ų RDKit
LogP 2.0968700000000027 RDKit
2.0969 RDKit
Molar Refractivity 168.78579999999982 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.6429 RDKit
0.64 chempirical lib
Exact Mass 657.2502199559997 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 657.81 g/mol. Edit any field — others recompute live.

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