N-({4-[(2R,3R)-3-{[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]thio}-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenoxy}acetyl)glycyl-D-valine
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Basic information
- Standard SMILES
CC(C)[C@@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCNS(C)(=O)=O)cc2)cc1)C(=O)O- InChIKey
ATCDUBWZCIHIPH-KXSUPTTBSA-N- Molecular formula
- C36H39FN4O9S2
- Average molar mass
- 754.8 g/mol
Names & identifiers
- Preferred name
- N-({4-[(2R,3R)-3-{[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]thio}-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenoxy}acetyl)glycyl-D-valine
- IUPAC
- (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
Names & synonyms
SCHEMBL3770698ATCDUBWZCIHIPH-KXSUPTTBSA-NN-({4-[(2R,3R)-3-{[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]thio}-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenoxy}acetyl)glycyl-D-valine
Database identifiers
- PubChem CID
- 68779487
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 17
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,410
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Related reactions
1 records
Compound notes
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