Basic information
- CAS
197447-44-2- Standard SMILES
O=C(O[C@H](C(=O)NCc1ccccc1)c1ccccc1)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1- InChIKey
QLKVHXNUZLZZFX-ASCAXBQDSA-N- Molecular formula
- C34H38N2O4
- Average molar mass
- 538.7 g/mol
- Monoisotopic mass
- 538.2831577
Names & identifiers
- Preferred name
- [(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
- IUPAC
- [(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] (2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
Names & synonyms
DTXSID001105499197447-44-2(1S)-2-Oxo-1-phenyl-2-[(phenylmethyl)amino]ethyl (I+/-S,3aR,7aS)-octahydro-I(3)-oxo-I+/--(phenylmethyl)-2H-isoindole-2-butanoate
Database identifiers
- CAS
197447-44-2- PubChem CID
- 10697676
- DTXSID
DTXSID001105499- Nikkaji
- J880.185A
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 75.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 814
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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