44247167 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 9 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 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 28 28 28 30 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 39 39 40 40 42 41 42 42 42 20 21 24 30 24 29 43 73 43 18 19 47 20 21 25 23 28 29 29 36 65 17 18 20 44 19 21 45 22 24 23 46 26 48 49 50 51 27 52 53 54 55 56 31 32 57 58 59 60 61 62 33 63 34 64 35 66 35 67 68 37 38 39 69 40 70 41 71 41 72 43 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 16 17 18 20 44 1 1 17 16 21 19 45 2 1 18 12 16 22 24 1 1 19 12 17 23 46 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 0.9666 4.2374 3.8714 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 8.7578 2.8207 3.1808 3.2635 9.7578 8.2578 10.2578 8.7578 9.7578 1.8936 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 3.2814 2.4058 2.3599 3.6279 2.7619 2.899 10.0678 7.6378 1.7878 10.8778 8.4479 10.0678 3.1692 0.5006 2.6686 0 7.0064 4.365 1.732 0.366 0 13.0514 9.5409 13.6875 12.2862 7.634 0.866 2.366 11.2962 11.2962 9.3282 8.1692 11.7962 10.7962 12.1052 10.4871 12.1009 10.4914 13.0562 9.5361 12.693 11.2962 13.2641 10.4301 10.0713 8.3771 14.2753 10.4301 9.5641 9.5641 8.6981 8.6981 7.2181 6.475 7.0102 5.5239 6.0592 5.316 0.866 1.366 12.6462 9.9462 10.3901 11.2962 13.6758 13.1425 8.9165 9.4498 11.5082 11.9067 12.6577 13.393 13.8706 10.4862 10.5321 9.6564 14.7769 14.6397 13.7737 10.9671 9.5641 8.6299 9.5641 8.1611 8.1611 6.6039 7.471 5.0632 5.9303 1.176 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 16 17 18 19 27 27 31 32 33 34 36 36 37 38 39 40 44 45 22 23 31 32 33 34 35 35 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 941 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9C0000000000000000000000000000162C00000306000000000160000014000001F00100800000DA8C1981E33C883C00600880225D258008200002102000888818864888A603AC0D1B19520086C9622D8C827BFDF031E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1S,3R,3aS,6aR)-5-benzyl-3-ethyl-1-[[(4-fluorophenyl)carbamoyl-methyl-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 2021.05.07 (1S,3R,3aS,6aR)-3-ethyl-1-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-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-3-ethyl-1-[[(4-fluorophenyl)carbamoyl-methylamino]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 2021.05.07 methyl (1S,3R,3aS,6aR)-5-benzyl-3-ethyl-1-[[(4-fluorophenyl)carbamoyl-methylamino]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 2021.05.07 methyl (1S,3R,3aS,6aR)-3-ethyl-1-[[(4-fluorophenyl)carbamoyl-methyl-amino]methyl]-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-3-ethyl-1-[[(4-fluorophenyl)carbamoyl-methyl-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 2021.05.07 InChI=1S/C26H29FN4O5.C2HF3O2/c1-4-26(24(34)36-3)21-20(22(32)31(23(21)33)14-16-8-6-5-7-9-16)19(29-26)15-30(2)25(35)28-18-12-10-17(27)11-13-18;3-2(4,5)1(6)7/h5-13,19-21,29H,4,14-15H2,1-3H3,(H,28,35);(H,6,7)/t19-,20+,21-,26-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMVBBTOFWKHXPN-AONPBBLGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.20506196 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H30F4N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(C2C(C(N1)CN(C)C(=O)NC3=CC=C(C=C3)F)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(C)C(=O)NC3=CC=C(C=C3)F)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 2021.05.07 610.20506196 43 4 4 0 0 0 0 0 2 -1