benzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoate
Basic information
- CAS
135949-60-9- Standard SMILES
CSCC[C@H](N)CSSCC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1- InChIKey
QXXMSEVVNUSHKJ-KEKPXRHTSA-N- Molecular formula
- C31H38N2O3S3
- Average molar mass
- 582.8 g/mol
- Monoisotopic mass
- 582.20445608
Names & identifiers
- Preferred name
- benzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoate
- IUPAC
- benzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoate
- English name
- RB 101
- Molecular formula
- C31H38N2O3S3
- Molecular weight
- 582.85
Names & synonyms
RB-101135949-60-9RB 101benzyl (2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-phenylpropanoyl]amino]-3-phenylpropanoateQN6UQ885QEN-(2-Benzyl-3-((2-amino-4-methylthio)butyl dithio)-1-oxopropyl)phenylalanine benzyl esterRB101DTXSID60929187UNII-QN6UQ885QEL-Phenylalanine, N-(2-(((2-amino-4-(methylthio)butyl)dithio)methyl)-1-oxo-3-phenylpropyl)-, phenylmethyl esterorb1701715SCHEMBL18131934
Show more names
L-Phenylalanine, N-[2-[[[(2S)-2-aMino-4-(Methylthio)butyl]dithio]Methyl]-1-oxo-3-phenylpropyl]-,phenylMethyl ester
AKOS040747358HY-117702T26048Q7275904Benzyl N-[2-({[(2S)-2-amino-4-(methylsulfanyl)butyl]disulfanyl}methyl)-3-phenylpropanoyl]-L-phenylalaninateL-PHENYLALANINE, N-(2-((((2S)-2-AMINO-4-(METHYLTHIO)BUTYL)DITHIO)METHYL)-1-OXO-3-PHENYLPROPYL)-, PHENYLMETHYL ESTERN-[2-[[[(2S)-2-Amino-4-(methylthio)butyl]dithio]methyl]-1-oxo-3-phenylpropyl]-L-phenylalanine phenylmethyl ester
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 18
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 680
Physicochemical properties
- Boiling point
- 757.5 · 757.5±60.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- pka
- 13.85 · 13.85±0.46(Predicted)
- FDA UNII
- 6 UQ885QE · QN6UQ885QE
Chemistry & industry
Applications
UsesRB 101 is an active mixed inhibitor against two enzymes which metabolize the enkephalins neutral endopeptidase and aminopeptidase N. RB 101 has rather long-lasting antinociceptive effects. RB 101 inhibits the in vivo [3H]DPN binding both under basal conditions and after swim stress in mice. RB 101 can be used to determine the precise in vivo localization of enkephalinergic pathways recruited by various stimuli[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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