[(S)-1-((2S,4S)-4-cyano-2-{4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-1H-imidazol-2-yl}-pyrrolidine-1-carbonyl)-2-methyl-propyl]-carbamic acid methyl ester
Basic information
- Standard SMILES
COC(=O)N[C@H](C(=O)N1C[C@@H](C#N)C[C@H]1c1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c[nH]1)C(C)C- InChIKey
MJAKYTBNTAJGBH-WTNAPCKOSA-N- Molecular formula
- C27H36BN5O5
- Average molar mass
- 521.4 g/mol
- Monoisotopic mass
- 521.2809494
Names & identifiers
- Preferred name
- [(S)-1-((2S,4S)-4-cyano-2-{4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-1H-imidazol-2-yl}-pyrrolidine-1-carbonyl)-2-methyl-propyl]-carbamic acid methyl ester
- IUPAC
- methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Names & synonyms
SCHEMBL14915016MJAKYTBNTAJGBH-WTNAPCKOSA-N[(S)-1-((2S,4S)-4-cyano-2-{4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-1H-imidazol-2-yl}-pyrrolidine-1-carbonyl)-2-methyl-propyl]-carbamic acid methyl ester
Database identifiers
- PubChem CID
- 86682816
Properties
Computed structural properties
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 912
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Related reactions
1 records
Compound notes
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