acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride

C197H279BBr3ClN32O57 — CID 161424604

IUPACacetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride
SMILESCC(=O)O.CCOC(=O)[C@@H]1CC[C@@H](CN(CC(=O)O)C(=O)OC)N1.CCOC(=O)[C@@H]1CC[C@H]2CN(C(=O)OC)CC(=O)N21.CCOC(=O)[C@H]1CC[C@@H](C=O)N1C(=O)OC(C)(C)C.CCOC(=O)[C@H]1CC[C@@H](CN(CC(=O)OC(C)(C)C)C(=O)OC)N1C(=O)OC(C)(C)C.CCOC(=O)[C@H]1CC[C@@H](CNCC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2C(=O)NCC(=O)c2ccc(Br)cc2)C1.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2C(=O)O)C1.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2c2ncc(-c3ccc(Br)cc3)[nH]2)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H]6CN(C(=O)OC)CC(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.Cl.N.NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C38H44N8O6.C26H37BN4O5.C21H36N2O8.C19H34N2O6.C18H19BrN4O3.C18H20BrN3O5.C13H21NO5.C12H20N2O6.C12H18N2O5.C10H14N2O5.C8H8BrNO.C2H4O2.ClH.H3N/c1-22(2)33(43-37(49)51-3)36(48)45-17-5-6-30(45)34-39-18-28(41-34)25-11-7-23(8-12-25)24-9-13-26(14-10-24)29-19-40-35(42-29)31-16-15-27-20-44(38(50)52-4)21-32(47)46(27)31;1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)22-28-15-19(29-22)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27;1-9-29-17(25)15-11-10-14(23(15)19(27)31-21(5,6)7)12-22(18(26)28-8)13-16(24)30-20(2,3)4;1-8-25-16(23)14-10-9-13(21(14)17(24)27-19(5,6)7)11-20-12-15(22)26-18(2,3)4;1-26-18(25)22-9-13-6-7-15(23(13)16(24)10-22)17-20-8-14(21-17)11-2-4-12(19)5-3-11;1-27-18(26)21-9-13-6-7-14(22(13)16(24)10-21)17(25)20-8-15(23)11-2-4-12(19)5-3-11;1-5-18-11(16)10-7-6-9(8-15)14(10)12(17)19-13(2,3)4;1-3-20-11(17)9-5-4-8(13-9)6-14(7-10(15)16)12(18)19-2;1-3-19-11(16)9-5-4-8-6-13(12(17)18-2)7-10(15)14(8)9;1-17-10(16)11-4-6-2-3-7(9(14)15)12(6)8(13)5-11;9-7-3-1-6(2-4-7)8(11)5-10;1-2(3)4;;/h7-14,18-19,22,27,30-31,33H,5-6,15-17,20-21H2,1-4H3,(H,39,41)(H,40,42)(H,43,49);10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33);14-15H,9-13H2,1-8H3;13-14,20H,8-12H2,1-7H3;2-5,8,13,15H,6-7,9-10H2,1H3,(H,20,21);2-5,13-14H,6-10H2,1H3,(H,20,25);8-10H,5-7H2,1-4H3;8-9,13H,3-7H2,1-2H3,(H,15,16);8-9H,3-7H2,1-2H3;6-7H,2-5H2,1H3,(H,14,15);1-4H,5,10H2;1H3,(H,3,4);1H;1H3/t27-,30-,31-,33-;20-,21-;14-,15+;13-,14+;13-,15-;13-,14-;9-,10+;2*8-,9-;6-,7-;;;;/m0000000000..../s1
InChIKeyKIAKJPDIQPLYCB-BILQTCODSA-N
MW4293.54 g/mol
LogP20.94
Rot. Bonds46

About acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride

acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride (PubChem CID 161424604) has the molecular formula C197H279BBr3ClN32O57 and a molecular weight of 4293.54 g/mol. Its IUPAC name is acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nameacetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride
PubChem CID161424604
Molecular FormulaC197H279BBr3ClN32O57
Molecular Weight4293.54 g/mol
Exact Mass4287.72
IUPAC Nameacetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride
SMILESCC(=O)O.CCOC(=O)[C@@H]1CC[C@@H](CN(CC(=O)O)C(=O)OC)N1.CCOC(=O)[C@@H]1CC[C@H]2CN(C(=O)OC)CC(=O)N21.CCOC(=O)[C@H]1CC[C@@H](C=O)N1C(=O)OC(C)(C)C.CCOC(=O)[C@H]1CC[C@@H](CN(CC(=O)OC(C)(C)C)C(=O)OC)N1C(=O)OC(C)(C)C.CCOC(=O)[C@H]1CC[C@@H](CNCC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2C(=O)NCC(=O)c2ccc(Br)cc2)C1.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2C(=O)O)C1.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2c2ncc(-c3ccc(Br)cc3)[nH]2)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H]6CN(C(=O)OC)CC(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.Cl.N.NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C38H44N8O6.C26H37BN4O5.C21H36N2O8.C19H34N2O6.C18H19BrN4O3.C18H20BrN3O5.C13H21NO5.C12H20N2O6.C12H18N2O5.C10H14N2O5.C8H8BrNO.C2H4O2.ClH.H3N/c1-22(2)33(43-37(49)51-3)36(48)45-17-5-6-30(45)34-39-18-28(41-34)25-11-7-23(8-12-25)24-9-13-26(14-10-24)29-19-40-35(42-29)31-16-15-27-20-44(38(50)52-4)21-32(47)46(27)31;1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)22-28-15-19(29-22)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27;1-9-29-17(25)15-11-10-14(23(15)19(27)31-21(5,6)7)12-22(18(26)28-8)13-16(24)30-20(2,3)4;1-8-25-16(23)14-10-9-13(21(14)17(24)27-19(5,6)7)11-20-12-15(22)26-18(2,3)4;1-26-18(25)22-9-13-6-7-15(23(13)16(24)10-22)17-20-8-14(21-17)11-2-4-12(19)5-3-11;1-27-18(26)21-9-13-6-7-14(22(13)16(24)10-21)17(25)20-8-15(23)11-2-4-12(19)5-3-11;1-5-18-11(16)10-7-6-9(8-15)14(10)12(17)19-13(2,3)4;1-3-20-11(17)9-5-4-8(13-9)6-14(7-10(15)16)12(18)19-2;1-3-19-11(16)9-5-4-8-6-13(12(17)18-2)7-10(15)14(8)9;1-17-10(16)11-4-6-2-3-7(9(14)15)12(6)8(13)5-11;9-7-3-1-6(2-4-7)8(11)5-10;1-2(3)4;;/h7-14,18-19,22,27,30-31,33H,5-6,15-17,20-21H2,1-4H3,(H,39,41)(H,40,42)(H,43,49);10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33);14-15H,9-13H2,1-8H3;13-14,20H,8-12H2,1-7H3;2-5,8,13,15H,6-7,9-10H2,1H3,(H,20,21);2-5,13-14H,6-10H2,1H3,(H,20,25);8-10H,5-7H2,1-4H3;8-9,13H,3-7H2,1-2H3,(H,15,16);8-9H,3-7H2,1-2H3;6-7H,2-5H2,1H3,(H,14,15);1-4H,5,10H2;1H3,(H,3,4);1H;1H3/t27-,30-,31-,33-;20-,21-;14-,15+;13-,14+;13-,15-;13-,14-;9-,10+;2*8-,9-;6-,7-;;;;/m0000000000..../s1
InChIKeyKIAKJPDIQPLYCB-BILQTCODSA-N
XLogP20.94
TPSA1108.80 Ų
H-Bond Donors14
H-Bond Acceptors62
Rotatable Bonds46
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004293.54
LogP ≤ 520.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1062

Analyze acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride?
The IUPAC name of acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride (CID 161424604) is acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride?
The canonical SMILES for acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride is CC(=O)O.CCOC(=O)[C@@H]1CC[C@@H](CN(CC(=O)O)C(=O)OC)N1.CCOC(=O)[C@@H]1CC[C@H]2CN(C(=O)OC)CC(=O)N21.CCOC(=O)[C@H]1CC[C@@H](C=O)N1C(=O)OC(C)(C)C.CCOC(=O)[C@H]1CC[C@@H](CN(CC(=O)OC(C)(C)C)C(=O)OC)N1C(=O)OC(C)(C)C.CCOC(=O)[C@H]1CC[C@@H](CNCC(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2C(=O)NCC(=O)c2ccc(Br)cc2)C1.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2C(=O)O)C1.COC(=O)N1CC(=O)N2[C@@H](CC[C@H]2c2ncc(-c3ccc(Br)cc3)[nH]2)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H]6CN(C(=O)OC)CC(=O)N65)[nH]4)cc3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)C(C)C.Cl.N.NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride?
The InChIKey is KIAKJPDIQPLYCB-BILQTCODSA-N. The full InChI is InChI=1S/C38H44N8O6.C26H37BN4O5.C21H36N2O8.C19H34N2O6.C18H19BrN4O3.C18H20BrN3O5.C13H21NO5.C12H20N2O6.C12H18N2O5.C10H14N2O5.C8H8BrNO.C2H4O2.ClH.H3N/c1-22(2)33(43-37(49)51-3)36(48)45-17-5-6-30(45)34-39-18-28(41-34)25-11-7-23(8-12-25)24-9-13-26(14-10-24)29-19-40-35(42-29)31-16-15-27-20-44(38(50)52-4)21-32(47)46(27)31;1-16(2)21(30-24(33)34-7)23(32)31-14-8-9-20(31)22-28-15-19(29-22)17-10-12-18(13-11-17)27-35-25(3,4)26(5,6)36-27;1-9-29-17(25)15-11-10-14(23(15)19(27)31-21(5,6)7)12-22(18(26)28-8)13-16(24)30-20(2,3)4;1-8-25-16(23)14-10-9-13(21(14)17(24)27-19(5,6)7)11-20-12-15(22)26-18(2,3)4;1-26-18(25)22-9-13-6-7-15(23(13)16(24)10-22)17-20-8-14(21-17)11-2-4-12(19)5-3-11;1-27-18(26)21-9-13-6-7-14(22(13)16(24)10-21)17(25)20-8-15(23)11-2-4-12(19)5-3-11;1-5-18-11(16)10-7-6-9(8-15)14(10)12(17)19-13(2,3)4;1-3-20-11(17)9-5-4-8(13-9)6-14(7-10(15)16)12(18)19-2;1-3-19-11(16)9-5-4-8-6-13(12(17)18-2)7-10(15)14(8)9;1-17-10(16)11-4-6-2-3-7(9(14)15)12(6)8(13)5-11;9-7-3-1-6(2-4-7)8(11)5-10;1-2(3)4;;/h7-14,18-19,22,27,30-31,33H,5-6,15-17,20-21H2,1-4H3,(H,39,41)(H,40,42)(H,43,49);10-13,15-16,20-21H,8-9,14H2,1-7H3,(H,28,29)(H,30,33);14-15H,9-13H2,1-8H3;13-14,20H,8-12H2,1-7H3;2-5,8,13,15H,6-7,9-10H2,1H3,(H,20,21);2-5,13-14H,6-10H2,1H3,(H,20,25);8-10H,5-7H2,1-4H3;8-9,13H,3-7H2,1-2H3,(H,15,16);8-9H,3-7H2,1-2H3;6-7H,2-5H2,1H3,(H,14,15);1-4H,5,10H2;1H3,(H,3,4);1H;1H3/t27-,30-,31-,33-;20-,21-;14-,15+;13-,14+;13-,15-;13-,14-;9-,10+;2*8-,9-;6-,7-;;;;/m0000000000..../s1.
What are the key properties of acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride?
acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride has a molecular weight of 4293.54 g/mol, XLogP of 20.94, 46 rotatable bonds, 14 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(6S,8aS)-2-methoxycarbonyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid;2-amino-1-(4-bromophenyl)ethanone;azane;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-formylpyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate;2-[[(2S,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl-methoxycarbonylamino]acetic acid;6-O-ethyl 2-O-methyl (6S,8aS)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylate;methyl (6S,8aS)-6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl (6S,8aS)-6-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 161424604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).