Basic information
- Standard SMILES
CC(=O)OCOn1nnc2ccc(C(=O)N[C@H](Cc3ccc(-c4cccc(Cl)c4)cc3)C[C@@H](O)C(=O)O)cc21- InChIKey
VYNVQXHMNWXYAL-RCZVLFRGSA-N- Molecular formula
- C27H25ClN4O7
- Average molar mass
- 553 g/mol
- Monoisotopic mass
- 552.1411768
Names & identifiers
- Preferred name
- (2R,4R)-4-[(3-Acetoxymethoxy-3H-benzotriazole-5-carbonyl)amino]-5-(3'-chlorobiphenyl-4-yl)-2-hydroxypentanoic Acid
- IUPAC
- (2R,4R)-4-[[3-(acetyloxymethoxy)benzotriazole-5-carbonyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
Names & synonyms
CHEMBL5824135SCHEMBL17011160VYNVQXHMNWXYAL-RCZVLFRGSA-NBDBM471705US10829438, Example 1G(2R,4R)-4-[(3-Acetoxymethoxy-3H-benzotriazole-5-carbonyl)amino]-5-(3'-chlorobiphenyl-4-yl)-2-hydroxypentanoic Acid
Database identifiers
- PubChem CID
- 72203605
- ChEMBL
CHEMBL5824135
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 153 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 843
Related reactions
1 records
Compound notes
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