Combipenix
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Molecular Formula | C35H36Cl2N6O9S2 |
|---|---|
| Molecular Weight | 819.7 g/mol |
| Topological Polar Surface Area | 276.0 A2 |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 8 |
| Exact Mass | 818.1362 |
| Heavy Atoms | 54 |
| Complexity | 1310.0 |
Chemical Identifiers
| CAS Number | 51004-51-4 |
|---|---|
| SMILES | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C |
| InChIKey | OUCSAWQVCBFKBN-TWZKVBNYSA-N |
📖 Product Overview
Combipenix (CAS: 51004-51-4) is a chemical compound with molecular formula C35H36Cl2N6O9S2 and molecular weight 819.7 g/mol. Its IUPAC systematic name is (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
OUCSAWQVCBFKBN-TWZKVBNYSA-N.
SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.
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