[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-[(3-methyloxetan-3-yl)methoxymethyl]phenyl]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-[[3-[(3-methyloxetan-3-yl)methoxymethyl]phenyl]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-[3-[(3-methyloxetan-3-yl)methoxymethyl]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-[3-[(3-methyl-3-oxetanyl)methoxymethyl]anilino]-1-oxobutyl]-3-pyrrolidinyl] ester IUPAC Name: [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[3-[(3-methyloxetan-3-yl)methoxymethyl]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-[3-[(3-methyloxetan-3-yl)methoxymethyl]anilino]butanoyl]pyrrolidin-3-yl] ester Formula: C41H54FN5O9S MolecularWeight: 811.958963

Click to see the large picture

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)COCC5(COC5)C)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=CC(=C4)COCC5(COC5)C)OC(=O)N6CC7=C(C6)C=C(C=C7)F

InChI

InChI=1S/C41H54FN5O9S/c1-6-28-17-41(28,37(50)45-57(52,53)32-12-13-32)44-35(48)33-16-31(56-38(51)46-18-26-10-11-29(42)15-27(26)19-46)20-47(33)36(49)34(39(2,3)4)43-30-9-7-8-25(14-30)21-54-22-40(5)23-55-24-40/h7-11,14-15,28,31-34,43H,6,12-13,16-24H2,1-5H3,(H,44,48)(H,45,50)/t28-,31-,33+,34-,41-/m1/s1