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Basic information
- Standard SMILES
COC(=O)[C@H]1CNC[C@@H](N(CC(C)C)C(=O)c2cnc(C(C)(C)C)nc2NCCCSC)C1- InChIKey
JSROFEXNNKVRNU-MSOLQXFVSA-N- Molecular formula
- C24H41N5O3S
- Average molar mass
- 479.7 g/mol
- Monoisotopic mass
- 479.29301136
Names & identifiers
- Preferred name
- methyl (3R*,5S*)-5-[[(2-tert-butyl-4-{[3-(methylthio)propyl]amino}pyrimidin-5-yl)carbonyl](isobutyl)amino]piperidine-3-carboxylate
- IUPAC
- methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
Names & synonyms
SCHEMBL12991527JSROFEXNNKVRNU-MSOLQXFVSA-Nmethyl (3R*,5S*)-5-[[(2-tert-butyl-4-{[3-(methylthio)propyl]amino}pyrimidin-5-yl)carbonyl](isobutyl)amino]piperidine-3-carboxylate
Database identifiers
- PubChem CID
- 59625655
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 628
Related reactions
1 records
Compound notes
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