[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(4-morpholin-4-ylcarbonylphenyl)amino]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)-3,3-dimethyl-2-[(4-morpholin-4-ylcarbonylphenyl)amino]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)-3,3-dimethyl-2-[4-(morpholine-4-carbonyl)anilino]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)-3,3-dimethyl-2-[4-[4-morpholinyl(oxo)methyl]anilino]-1-oxobutyl]-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[4-(morpholine-4-carbonyl)anilino]butanoyl]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)-3,3-dimethyl-2-[4-(morpholine-4-carbonyl)anilino]butanoyl]pyrrolidin-3-yl] ester Formula: C40H51FN6O9S MolecularWeight: 810.931143

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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=C(C=C4)C(=O)N5CCOCC5)OC(=O)N6CC7=C(C6)C=C(C=C7)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=C(C=C4)C(=O)N5CCOCC5)OC(=O)N6CC7=C(C6)C=C(C=C7)F

InChI

InChI=1S/C40H51FN6O9S/c1-5-27-20-40(27,37(51)44-57(53,54)31-12-13-31)43-34(48)32-19-30(56-38(52)46-21-25-6-9-28(41)18-26(25)22-46)23-47(32)36(50)33(39(2,3)4)42-29-10-7-24(8-11-29)35(49)45-14-16-55-17-15-45/h6-11,18,27,30-33,42H,5,12-17,19-23H2,1-4H3,(H,43,48)(H,44,51)/t27-,30-,32+,33-,40-/m1/s1