44247191 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 17 9 9 9 8 8 8 8 8 8 8 7 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 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 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 19 19 22 22 22 23 23 25 25 25 26 26 26 27 27 27 28 28 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 39 39 40 40 41 41 43 42 43 43 43 20 21 24 30 24 29 44 76 44 18 19 48 20 21 25 23 27 29 29 36 68 17 18 20 45 19 21 46 22 24 23 47 26 49 50 51 52 28 53 54 55 56 57 31 58 59 32 33 60 61 62 63 64 65 34 66 35 67 37 69 37 70 38 39 71 40 72 41 73 42 74 42 75 44 1 1 1 1 2 2 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 16 17 18 20 45 1 1 17 16 21 19 46 2 1 18 12 16 22 24 1 1 19 12 17 23 47 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 0.9666 3.8714 4.2374 5.2374 6.9849 6.9849 4.0725 3.0544 3.8499 6.4695 5.6035 4.1892 7.2578 3.4898 2.2026 5.728 5.728 4.777 4.777 6.6742 6.6742 5.086 4.468 3.968 8.2578 6.0641 2.8207 8.7578 3.1808 3.2635 1.8425 9.7578 8.2578 10.2578 8.7578 1.8936 9.7578 2.5628 0.9155 2.2537 0.6065 1.2756 4.7374 5.6035 5.7291 5.7291 4.1646 3.5692 5.0643 4.472 4.4896 5.0819 8.8405 8.1502 6.193 6.6706 5.9352 3.3465 2.5884 3.6279 2.7619 2.899 1.7136 1.2361 1.9714 10.0678 7.6378 1.7878 10.8778 8.4479 10.0678 3.1692 0.5006 2.6686 0 7.0064 0 12.7769 14.1429 12.4108 8.6864 5.1759 9.3225 7.9212 3.269 13.2769 14.7769 6.9312 6.9312 4.9632 3.8042 7.4312 6.4312 7.7402 6.1222 7.7359 6.1264 8.6912 5.1711 8.328 6.9312 8.8992 5.7063 6.0652 4.0121 9.9103 5.4984 6.0652 5.1991 5.1991 4.3331 2.8532 4.3331 2.11 2.6453 1.159 1.6942 0.9511 13.2769 13.7769 8.2812 5.5812 6.0252 6.9312 9.3109 8.7775 4.5515 5.0848 7.1432 7.5418 8.2927 9.0281 9.5056 6.0349 6.2812 10.4119 10.2747 9.4087 6.1049 5.3695 4.892 6.6021 5.1991 4.265 5.1991 3.7962 3.7962 2.2389 3.106 0.6982 1.5653 13.5869 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 16 17 18 19 28 28 32 33 34 35 36 36 38 39 40 41 45 46 22 23 32 33 34 35 37 37 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 956 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB980040000000000000000000000000162C00000306000000000160000014000001F02100800000DAAC1983633C883C00600880225D258008200002107000888818866888A603AC1D3B19520086C9622D8C827BFDF031E80004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[(4-chlorophenyl)carbamoyl-ethyl-amino]methyl]-3-ethyl-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 2021.05.07 (1S,3R,3aS,6aR)-1-[[[(4-chloroanilino)-oxomethyl]-ethylamino]methyl]-3-ethyl-4,6-dioxo-5-(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 2021.05.07 methyl (1<I>S</I>,3<I>R</I>,3<I>a</I><I>S</I>,6<I>a</I><I>R</I>)-5-benzyl-1-[[(4-chlorophenyl)carbamoyl-ethylamino]methyl]-3-ethyl-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 2021.05.07 methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[(4-chlorophenyl)carbamoyl-ethylamino]methyl]-3-ethyl-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 2021.05.07 methyl (1S,3R,3aS,6aR)-1-[[(4-chlorophenyl)carbamoyl-ethyl-amino]methyl]-3-ethyl-4,6-bis(oxidanylidene)-5-(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 2021.05.07 (1S,3R,3aS,6aR)-5-benzyl-1-[[(4-chlorophenyl)carbamoyl-ethyl-amino]methyl]-3-ethyl-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 2021.05.07 InChI=1S/C27H31ClN4O5.C2HF3O2/c1-4-27(25(35)37-3)22-21(23(33)32(24(22)34)15-17-9-7-6-8-10-17)20(30-27)16-31(5-2)26(36)29-19-13-11-18(28)12-14-19;3-2(4,5)1(6)7/h6-14,20-22,30H,4-5,15-16H2,1-3H3,(H,29,36);(H,6,7)/t20-,21+,22-,27-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZLNOXZLMGVIWHO-IPOURZCASA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.1911616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H32ClF3N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 641.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(C2C(C(N1)CN(CC)C(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C2=O)CC4=CC=CC=C4)C(=O)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@]1([C@@H]2[C@H]([C@H](N1)CN(CC)C(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C2=O)CC4=CC=CC=C4)C(=O)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.1911616 44 4 4 0 0 0 0 0 2 -1