Basic information
- Standard SMILES
CC(=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)OC(C)(C)C)C2SC1)Sc1nnc(C)s1- InChIKey
DNQBMERAMNGDQK-UHFFFAOYSA-N- Molecular formula
- C31H32N4O5S3
- Average molar mass
- 636.8 g/mol
- Monoisotopic mass
- 636.15348365
Names & identifiers
- Preferred name
- 2-Benzhydryloxycarbonyl-7-t-butoxycarbonylamino-3-{2-[(2-methyl-1,3,4-thiadiazol-5-yl)-thio]-prop-1-en-1-yl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene
- IUPAC
- benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Names & synonyms
SCHEMBL10977971DNQBMERAMNGDQK-UHFFFAOYSA-N2-benzhydryloxycarbonyl-7-t-butoxycarbonylamino-3-{2-[(2-methyl-1,3,4-thiadiazol-5-yl)-thio]-prop-1-en-1-yl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene
Database identifiers
- PubChem CID
- 53769558
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,100
Related reactions
2 records
Compound notes
Loading…