About [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 158710332) has the molecular formula C110H143F3N14O31S4
and a molecular weight of 2342.68 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
Frequently Asked Questions
What is the IUPAC name of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 158710332) is [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC(=O)N(C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=CC(=O)N(CC)C[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CN(C)S(=O)(=O)C=C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is IIQCKBQBYCHEDC-NVXIYARLSA-N. The full InChI is InChI=1S/C38H49FN4O10S.C37H48FN5O10S.C35H46FN5O11S2/c1-7-25-17-38(25,35(48)40-54(50,51)27-13-14-27)18-31(44)30-16-26(52-36(49)42-19-23-11-10-12-29(39)28(23)22-42)21-43(30)34(47)24(15-33(46)53-37(4,5)6)20-41(9-3)32(45)8-2;1-7-23-17-37(23,33(47)40-54(50,51)25-12-13-25)18-30(44)29-16-24(52-35(49)42-19-22-10-9-11-27(38)26(22)21-42)20-43(29)32(46)28(14-15-41(6)31(45)8-2)39-34(48)53-36(3,4)5;1-7-22-15-35(22,31(44)38-54(49,50)24-12-13-24)16-29(42)28-14-23(51-33(46)40-17-21-10-9-11-26(36)25(21)19-40)18-41(28)30(43)27(20-39(6)53(47,48)8-2)37-32(45)52-34(3,4)5/h7-8,10-12,24-27,30H,1-2,9,13-22H2,3-6H3,(H,40,48);7-11,23-25,28-29H,1-2,12-21H2,3-6H3,(H,39,48)(H,40,47);7-11,22-24,27-28H,1-2,12-20H2,3-6H3,(H,37,45)(H,38,44)/t24-,25+,26+,30-,38+;23-,24-,28+,29+,37-;22-,23-,27+,28+,35-/m011/s1.
What are the key properties of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 2342.68 g/mol, XLogP of 8.63, 43 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3-[ethenylsulfonyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[[ethyl(prop-2-enoyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl(prop-2-enoyl)amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 158710332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).