tert-butyl 5-[[(2S)-1-[4-[(2-chloranyl-4-fluoranyl-phenyl)sulfonylamino]butylamino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl 5-[[(2S)-1-[4-[(2-chloranyl-4-fluoranyl-phenyl)sulfonylamino]butylamino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl 5-[[(1S)-1-[4-[(2-chloro-4-fluoro-phenyl)sulfonylamino]butylcarbamoyl]-3-methyl-butyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 5-[[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5-[[(2S)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 5-[[(1S)-1-[4-[(2-chloro-4-fluoro-phenyl)sulfonylamino]butylcarbamoyl]-3-methyl-butyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C31H42ClFN4O6S MolecularWeight: 653.204783

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCCCCNS(=O)(=O)C1=C(C=C(C=C1)F)Cl)NC(=O)C2=C3CCN(CC3=CC=C2)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCCCCNS(=O)(=O)C1=C(C=C(C=C1)F)Cl)NC(=O)C2=C3CCN(CC3=CC=C2)C(=O)OC(C)(C)C

InChI

InChI=1S/C31H42ClFN4O6S/c1-20(2)17-26(29(39)34-14-6-7-15-35-44(41,42)27-12-11-22(33)18-25(27)32)36-28(38)24-10-8-9-21-19-37(16-13-23(21)24)30(40)43-31(3,4)5/h8-12,18,20,26,35H,6-7,13-17,19H2,1-5H3,(H,34,39)(H,36,38)/t26-/m0/s1