Basic information
- CAS
1073057-33-6- Standard SMILES
N#C[C@H]1CC2C[C@H]2N1C(=O)[C@H](N)C12CC3CC(CC(O)(C3)C1)C2.O.O=C(O)c1ccccc1- InChIKey
YGWZHVCQYMJYGU-NQAQRQOSSA-N- Molecular formula
- C25H33N3O5
- Average molar mass
- 455.5 g/mol
- Monoisotopic mass
- 455.24202116
Names & identifiers
- Preferred name
- Benzoic acid--(1R,3R)-2-[(2R)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile--water (1/1/1)
- IUPAC
- (1R,3R)-2-[(2R)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;benzoic acid;hydrate
Names & synonyms
DTXSID30148005Benzoic acid--(1R,3R)-2-[(2R)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile--water (1/1/1)
Database identifiers
- CAS
1073057-33-6- PubChem CID
- 56841129
- DTXSID
DTXSID30148005
Properties
Computed structural properties
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 712
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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