2-(3'-(4-Phenylphenylcarbonyl)-3'-methyl-1'-ureido)-2-(3,4-dihydroxyphenyl)acetamidopenicillanate
Basic information
- CAS
106135-38-0- Standard SMILES
CN(C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccc(O)c(O)c1)C(=O)c1ccc(-c2ccccc2)cc1.[Na+]- InChIKey
QLLQREKOSBDHPL-LUWPLTNYSA-M- Molecular formula
- C31H29N4NaO8S
- Average molar mass
- 640.6 g/mol
- Monoisotopic mass
- 640.16037935
Overview
RN refers to Na salt; structure given in first source
Names & identifiers
- Preferred name
- 2-(3'-(4-Phenylphenylcarbonyl)-3'-methyl-1'-ureido)-2-(3,4-dihydroxyphenyl)acetamidopenicillanate
- IUPAC
- sodium (2S,5R,6R)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-2-[[methyl-(4-phenylbenzoyl)carbamoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
- English name
- 2-(3'-(4-phenylphenylcarbonyl)-3'-methyl-1'-ureido)-2-(3,4-dihydroxyphenyl)acetamidopenicillanate
- Molecular formula
- C31H31N4NaO8S
- Molecular weight
- 642.66
Names & synonyms
2-Ppcmudp106135-38-02-(3'-(4-Phenylphenylcarbonyl)-3'-methyl-1'-ureido)-2-(3,4-dihydroxyphenyl)acetamidopenicillanateDTXSID10147531RefChem:84137DTXCID50700222-Ppcmudp sodium saltSodium (2S,5R,6R)-6-{[(2R)-2-{[([1,1'-biphenyl]-4-carbonyl)(methyl)carbamoyl]amino}-2-(3,4-dihydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate(2S,5R,6R)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-2-[[methyl-(4-phenylbenzoyl)carbamoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Database identifiers
- CAS
106135-38-0- PubChem CID
- 23699697
- DTXSID
DTXSID10147531
Properties
Computed structural properties
- Topological polar surface area
- 205 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,140
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…