(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((2-quinolinyl)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
Basic information
- CAS
161510-56-1- Standard SMILES
CC(C)C(NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccc1- InChIKey
SSZTUGHAEIWGNG-GIGURJSFSA-N- Molecular formula
- C45H52N6O5
- Average molar mass
- 756.9 g/mol
- Monoisotopic mass
- 756.39991878
Names & identifiers
- Preferred name
- (2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((2-quinolinyl)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
- IUPAC
- N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-5-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Names & synonyms
161510-56-1(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((2-quinolinyl)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide(2R,3R,4S)-N-[2-(Benzylamino)-4-[[N-[(2-quinolinyl)carbonyl]valyl]amino]-3-hydroxy-5- phenylpentanoyl]valine benzylamideN-[(1S)-1-[[(1S,2R,3R)-1-benzyl-3-(benzylamino)-4-[[1-(benzylcarbamoyl)-2-methyl-propyl]amino]-2-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
Database identifiers
- CAS
161510-56-1- PubChem CID
- 460229
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 18
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,230
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Compound notes
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