N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine

C₂₉H₂₄Cl₂N₂O₇SCAS 1025967-78-5615.48 g/mol

Open in Covalent MOL file

Amide Aryl halide Carboxylic acid Sulfone

Properties

Molecular formula: C₂₉H₂₄Cl₂N₂O₇S
Molar mass: 615.48 g/mol
Exact mass: 614.0681 Da
logP: 5.34Crippen estimate
Polar surface area: 137.5 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

1025967-78-5

SMILES

CS(=O)(=O)c1cccc(C[C@H](N=C(O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1

InChIKey

JFOZKMSJYSPYLN-QHCPKHFHSA-N

InChI

InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1

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Names and synonyms

5 names

L-Phenylalanine, N-[[2-(6-benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-
Lifitegrast
SAR 1118
Xiidra
(S)-2-(2-(Benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(3-(methylsulfonyl)phenyl)propanoic acid

Work with N-[[2-(6-Benzofuranylcarbonyl)-5,7-dichloro-1,2,3,4-tetrahydro-6-isoquinolinyl]carbonyl]-3-(methylsulfonyl)-L-phenylalanine

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Similar compounds

N-Acetyl-3-fluorophenylalanine17607-28-230 % similar O-[(2,6-Dichlorophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine40298-71-330 % similar Benzoyl-L-phenylalanine2566-22-530 % similar N-Benzoyl-dl-phenylalanine2901-76-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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