44246997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 16 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 17 18 18 18 19 19 20 20 23 23 23 24 24 26 26 26 27 27 28 28 28 29 29 30 30 31 31 32 32 32 33 33 34 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 42 43 43 44 45 45 46 46 48 48 48 49 9 10 16 33 49 49 49 21 22 25 34 25 47 48 50 86 50 19 20 54 21 22 26 24 28 18 19 21 51 20 22 52 23 25 24 53 27 55 56 57 58 29 59 60 30 31 32 61 62 37 38 35 63 36 64 65 66 67 40 41 68 69 70 39 71 39 72 42 73 43 74 75 45 76 46 77 44 78 44 79 80 47 81 47 82 83 84 85 50 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 17 18 19 21 51 1 1 18 17 22 20 52 2 1 19 14 17 23 25 1 1 20 14 18 24 53 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 7.9548 0 0.366 1.366 11.7589 11.7589 7.8284 8.3352 7.0037 8.9058 6.7187 2.5981 1.732 8.9632 12.0319 8.2638 10.502 10.502 9.551 9.551 11.4482 11.4482 9.86 9.2419 8.7419 13.0319 9.6521 7.5947 13.5319 8.701 10.3952 6.6165 7.6458 7.0194 8.4931 10.1873 14.5319 13.0319 9.2362 8.3149 6.6676 15.0319 13.5319 14.5319 8.0059 6.3586 7.0277 5.7406 0.866 1.732 10.5031 10.5031 8.9386 8.3432 10.3486 9.2408 9.2636 9.8559 13.6145 12.9242 8.1205 7.3624 8.2403 10.9849 6.4876 6.0101 6.7454 7.3838 6.5178 6.655 7.9034 10.6481 14.8419 12.4119 9.1073 8.9214 6.2528 15.6519 13.2219 14.8419 8.4207 5.7522 5.6117 5.1341 5.8695 3.135 4.6186 5.6023 6.9683 5.2363 9.2929 5.7824 8.5277 9.848 4.9276 4.3096 0.8144 6.1023 7.6023 7.5376 7.5376 5.5696 8.0376 7.0376 8.3466 6.7286 8.3424 6.7329 9.2977 5.7776 8.9344 7.5376 10.2759 6.3128 6.6716 10.5849 10.945 6.1049 3.6675 9.1155 11.563 11.9231 6.6716 5.8056 12.2321 2.9244 3.4596 5.8056 4.9396 4.9396 1.9733 2.5086 1.7654 0.6065 6.1023 6.6023 8.8876 6.1876 6.6316 7.5376 8.916 9.3302 5.1579 5.6913 7.7497 8.1482 6.6413 6.8876 10.17 10.7534 6.7113 5.976 5.4984 9.6171 9.4799 8.6139 11.7546 12.338 7.2085 5.8056 12.8386 3.0533 3.9204 5.8056 4.4026 4.4026 1.5126 2.3797 1.2129 0.4775 0 6.4123 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 18 19 20 27 27 29 29 30 31 33 33 35 36 37 38 40 41 42 43 45 46 51 52 23 24 30 31 37 38 35 36 40 41 39 39 42 43 45 46 44 44 47 47 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3D80400000000000000000000000000162C000003060C0000000160000015000001F04104800000DACC1D816320F83C00602880221D21870C208102020000888998E0C880E663A84F13B95302864D63198A807BFDFE39E80800000000000000100000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,3R,3aS,6aR)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)sulfonyl-amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,3aS,6aR)-1-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4,6-dioxo-3,5-bis(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>S</I>,3<I>R</I>,3<I>a</I><I>S</I>,6<I>a</I><I>R</I>)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4,6-dioxo-1,2,3<I>a</I>,6<I>a</I>-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,3R,3aS,6aR)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,3R,3aS,6aR)-1-[[ethyl-(4-methoxyphenyl)sulfonyl-amino]methyl]-4,6-bis(oxidanylidene)-3,5-bis(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,3aS,6aR)-3,5-dibenzyl-1-[[ethyl-(4-methoxyphenyl)sulfonyl-amino]methyl]-4,6-diketo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H35N3O7S.C2HF3O2/c1-4-34(43(39,40)25-17-15-24(41-2)16-18-25)21-26-27-28(30(37)35(29(27)36)20-23-13-9-6-10-14-23)32(33-26,31(38)42-3)19-22-11-7-5-8-12-22;3-2(4,5)1(6)7/h5-18,26-28,33H,4,19-21H2,1-3H3;(H,6,7)/t26-,27+,28-,32-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XEAYIYHNWOPOCB-DFIRYKNVSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 719.21243539 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H36F3N3O9S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 719.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC1C2C(C(=O)N(C2=O)CC3=CC=CC=C3)C(N1)(CC4=CC=CC=C4)C(=O)OC)S(=O)(=O)C5=CC=C(C=C5)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(C[C@@H]1[C@H]2[C@H](C(=O)N(C2=O)CC3=CC=CC=C3)[C@](N1)(CC4=CC=CC=C4)C(=O)OC)S(=O)(=O)C5=CC=C(C=C5)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 168 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 719.21243539 50 4 4 0 0 0 0 0 2 -1