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Imipenem-Cilastatin Mixt.
CAS: 92309-29-0 | C28H43N5O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92309-29-0
Molecular Formula:
C28H43N5O9S2
Molecular Mass:
657.81 g/mol
Names and Synonyms:
Imipenem-Cilastatin Mixt.
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
Imipenem-cilastatin mixt.
Tainem
Primaxin IV
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 657.81 g/mol | CAS Common Chemistry |
| 657.812 g/mol | RDKit | |
| 657.2502199559997 g/mol | RDKit | |
| 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 |
| LogP | 2.0968700000000027 | RDKit |
| Molar Refractivity | 168.78579999999982 | RDKit |
