Benzyl (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate
Basic information
- CAS
1194550-67-8- Standard SMILES
CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)OCc2ccccc2)c1- InChIKey
CWMBPRWSUXTRTQ-PMERELPUSA-N- Molecular formula
- C36H30Cl2N2O7S
- Average molar mass
- 705.6 g/mol
- Monoisotopic mass
- 704.1150779
Names & identifiers
- Preferred name
- Benzyl (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate
- IUPAC
- benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
- English name
- benzyl (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate
- Molecular formula
- C36H30Cl2N2O7S
- Molecular weight
- 705.6
Names & synonyms
Benzyl (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoateRefChem:566550871-740-71194550-67-8Benzyl (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-, phenylmethyl ester(S)-benzyl 2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoatebenzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoateN-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine phenylmethyl esterLifitegrast Impurity 4C36H30Cl2N2O7SLifitegrast RC4
Show more names
Schembl20833710Litaxostat Impurity B
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,260
Physicochemical properties
- Boiling point
- 851.6 · 851.6±65.0 °C(Predicted)
- Density
- 1.405 · 1.405±0.06 g/cm3(Predicted)
- pka
- 11.16 · 11.16±0.20(Predicted)
- FDA UNII
- 93 VUX2DZ6 · U93VUX2DZ6
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationREACH registered substance: Benzyl (S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoate (EC: 871-740-7)
Safety data
- REACH Registrations
- Active
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
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Compound notes
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