[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-1-[(2S)-2-[[3-[3-(dimethylamino)propanoyl]phenyl]amino]-3,3-dimethyl-butanoyl]pyrrolidin-3-yl] 5-fluoranyl-1,3-dihydroisoindole-2-carboxylate

Systemtic Name: [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-1-[(2S)-2-[[3-[3-(dimethylamino)propanoyl]phenyl]amino]-3,3-dimethyl-butanoyl]pyrrolidin-3-yl] 5-fluoranyl-1,3-dihydroisoindole-2-carboxylate Openeye Name: [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-1-[(2S)-2-[3-[3-(dimethylamino)propanoyl]anilino]-3,3-dimethyl-butanoyl]pyrrolidin-3-yl] 5-fluoroisoindoline-2-carboxylate CAS Name: 5-fluoro-1,3-dihydroisoindole-2-carboxylic acid [(3R,5S)-5-[[[(1R,2R)-1-[(cyclopropylsulfonylamino)-oxomethyl]-2-ethylcyclopropyl]amino]-oxomethyl]-1-[(2S)-2-[3-[3-(dimethylamino)-1-oxopropyl]anilino]-3,3-dimethyl-1-oxobutyl]-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-[3-(dimethylamino)propanoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-fluoro-1,3-dihydroisoindole-2-carboxylate Traditional Name: 5-fluoroisoindoline-2-carboxylic acid [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-1-[(2S)-2-[3-[3-(dimethylamino)propanoyl]anilino]-3,3-dimethyl-butanoyl]pyrrolidin-3-yl] ester Formula: C40H53FN6O8S MolecularWeight: 796.947623

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC4=CC=CC(=C4)C(=O)CCN(C)C)OC(=O)N5CC6=C(C5)C=C(C=C6)F

Isomeric SMILES

CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC4=CC=CC(=C4)C(=O)CCN(C)C)OC(=O)N5CC6=C(C5)C=C(C=C6)F

InChI

InChI=1S/C40H53FN6O8S/c1-7-27-20-40(27,37(51)44-56(53,54)31-13-14-31)43-35(49)32-19-30(55-38(52)46-21-25-11-12-28(41)17-26(25)22-46)23-47(32)36(50)34(39(2,3)4)42-29-10-8-9-24(18-29)33(48)15-16-45(5)6/h8-12,17-18,27,30-32,34,42H,7,13-16,19-23H2,1-6H3,(H,43,49)(H,44,51)/t27-,30-,32+,34-,40-/m1/s1