(2S)-4-fluoranyl-4-methyl-N-(3-oxidanylidene-1-pyridin-2-ylsulfonyl-azepan-4-yl)-2-[[(1S)-2,2,2-tris(fluoranyl)-1-[4-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide

Systemtic Name: (2S)-4-fluoranyl-4-methyl-N-(3-oxidanylidene-1-pyridin-2-ylsulfonyl-azepan-4-yl)-2-[[(1S)-2,2,2-tris(fluoranyl)-1-[4-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide Openeye Name: (2S)-4-fluoro-4-methyl-N-[3-oxo-1-(2-pyridylsulfonyl)azepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide CAS Name: (2S)-4-fluoro-4-methyl-N-[3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide IUPAC Name: (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide Traditional Name: (2S)-4-fluoro-N-[3-keto-1-(2-pyridylsulfonyl)azepan-4-yl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-sulfamoylphenyl)phenyl]ethyl]amino]valeramide Formula: C31H35F4N5O6S2 MolecularWeight: 713.763113

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CC(C(=O)NC1CCCN(CC1=O)S(=O)(=O)C2=CC=CC=N2)NC(C3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)N)C(F)(F)F)F

Isomeric SMILES

CC(C)(C[C@@H](C(=O)NC1CCCN(CC1=O)S(=O)(=O)C2=CC=CC=N2)N[C@@H](C3=CC=C(C=C3)C4=CC(=CC=C4)S(=O)(=O)N)C(F)(F)F)F

InChI

InChI=1S/C31H35F4N5O6S2/c1-30(2,32)18-25(29(42)39-24-9-6-16-40(19-26(24)41)48(45,46)27-10-3-4-15-37-27)38-28(31(33,34)35)21-13-11-20(12-14-21)22-7-5-8-23(17-22)47(36,43)44/h3-5,7-8,10-15,17,24-25,28,38H,6,9,16,18-19H2,1-2H3,(H,39,42)(H2,36,43,44)/t24?,25-,28-/m0/s1