1. Primary Information
| English name: | (2S,5R,6R)-6-[[2,2-Dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;1-ethylpiperidine |
| CAS No.: | 1217445-37-8 |
| Molecular formula: | C23H33N3O4S |
| Molecular weight: | 454.6 g/mol |
| SMILES: | CCN1CCCCC1.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 10mg | 99.5%(Isotopic Value:98.8%) | 1920 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,5R,6R)-6-[[2,2-dideuterio-2-(2,3,4,5,6-pentadeuteriophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;1-ethylpiperidine
4.2 InChI
InChI=1S/C16H18N2O4S.C7H15N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);2-7H2,1H3/t11-,12+,14-;/m1./s1/i3D,4D,5D,6D,7D,8D2;
4.3 InChIKey
KLNSFLVJJKLEDK-RSWIJXEESA-N
4.4 Canonical SMILES
CCN1CCCCC1.CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
4.5 Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)[2H])[2H].CCN1CCCCC1
