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Molecule
Tebipenem
CAS: 161715-21-5 · C16H21N3O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 161715-21-5
- Molecular Formula
- C16H21N3O4S2
- Molecular Mass
- 383.50 g/mol
Identifiers
CAS Registry Number
161715-21-5
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12
InChI Key
GXXLUDOKHXEFBQ-YJFSRANCSA-N
InChI
InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1
Names and Synonyms
- Tebipenem Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, (4R,5S,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[1-(4,5-dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-, [4R-[4α,5β,6β(R*)]]- Synonym
- (4R,5S,6S)-3-[[1-(4,5-Dihydro-2-thiazolyl)-3-azetidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Synonym
- LJC 11036 Synonym
- Tebipenem Synonym
- SPR 859 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.50 g/mol | CAS Common Chemistry |
| 383.4950000000002 g/mol | RDKit | |
| 383.495 g/mol | RDKit | |
| 383.481 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(SC2CN(C3=NCCS3)C2)C(C)C4N1C(=O)C4C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GXXLUDOKHXEFBQ-YJFSRANCSA-N | CAS Common Chemistry |
| Name | Tebipenem | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.44 Ų | RDKit |
| LogP | 0.6602999999999999 | RDKit |
| 0.6603 | RDKit | |
| Molar Refractivity | 97.34260000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 383.097348152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 383.50 g/mol. Edit any field — others recompute live.
