[(3S,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxidanylidene-oct-6-enoyl]pyrrolidin-3-yl] 4-fluoranyl-1,3-dihydroisoindole-2-carboxylate

Systemtic Name: [(3S,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxidanylidene-oct-6-enoyl]pyrrolidin-3-yl] 4-fluoranyl-1,3-dihydroisoindole-2-carboxylate Openeye Name: [(3S,5S)-1-[(E,2S)-2-(tert-butoxycarbonylamino)-6-methyl-5-oxo-oct-6-enoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoroisoindoline-2-carboxylate CAS Name: 4-fluoro-1,3-dihydroisoindole-2-carboxylic acid [(3S,5S)-5-[[[(1R,2R)-1-[(cyclopropylsulfonylamino)-oxomethyl]-2-ethylcyclopropyl]amino]-oxomethyl]-1-[(E,2S)-6-methyl-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1,5-dioxooct-6-enyl]-3-pyrrolidinyl] ester IUPAC Name: [(3S,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(E,2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate Traditional Name: 4-fluoroisoindoline-2-carboxylic acid [(3S,5S)-1-[(E,2S)-2-(tert-butoxycarbonylamino)-5-keto-6-methyl-oct-6-enoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] ester Formula: C37H50FN5O10S MolecularWeight: 775.883803

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC(CN3C(=O)C(CCC(=O)C(=CC)C)NC(=O)OC(C)(C)C)OC(=O)N4CC5=C(C4)C(=CC=C5)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](CCC(=O)/C(=C/C)/C)NC(=O)OC(C)(C)C)OC(=O)N4CC5=C(C4)C(=CC=C5)F

InChI

InChI=1S/C37H50FN5O10S/c1-7-21(3)30(44)15-14-28(39-34(48)53-36(4,5)6)32(46)43-19-24(52-35(49)42-18-22-10-9-11-27(38)26(22)20-42)16-29(43)31(45)40-37(17-23(37)8-2)33(47)41-54(50,51)25-12-13-25/h7,9-11,23-25,28-29H,8,12-20H2,1-6H3,(H,39,48)(H,40,45)(H,41,47)/b21-7+/t23-,24+,28+,29+,37-/m1/s1