9811759 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 17 9 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 30 32 32 33 33 34 34 34 35 35 36 36 37 37 38 38 39 39 40 40 42 42 42 42 43 43 44 46 46 47 47 48 49 49 50 51 51 52 52 53 53 55 55 55 57 58 58 59 59 60 60 61 62 62 63 63 64 65 65 65 66 66 66 67 67 68 68 68 69 69 69 57 41 24 89 30 95 31 45 109 45 53 65 54 66 56 68 54 56 17 18 19 31 43 92 48 50 100 67 128 129 20 22 21 70 71 23 26 27 28 72 24 73 74 23 31 29 25 75 30 76 77 32 33 78 79 80 81 82 83 35 36 34 84 37 85 38 86 45 87 88 39 90 40 91 41 93 41 94 44 96 44 97 46 47 49 98 51 52 99 48 54 50 56 53 57 58 55 59 101 60 102 103 104 105 106 107 62 63 108 61 110 61 111 112 64 113 64 114 115 67 116 117 69 118 119 120 121 122 123 124 125 126 127 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24 3 25 21 75 2 1 30 4 34 25 84 2 1 42 46 47 49 98 3 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 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11.6432 10.9843 8.0496 5.2437 6.6467 3.8365 3.438 3.5811 2.784 4.2606 4.6592 10.4208 10.6477 9.8008 2.0066 1.7796 2.6266 3.1826 2.6456 7.2936 11.24 14.9007 15.2608 17.4833 17.2682 15.621 2.62 5.12 5.12 6.62 6.386 15.8278 18.5014 3.62 0.62 16.7788 15.5188 15.24 17.5879 16.1879 16.7788 15.8278 15.8789 16.548 14.24 17.4833 18.5014 15.5188 16.239 17.5879 13.74 13.74 16.9081 16.1879 14.5406 12.74 12.74 15.8789 14.2316 12.24 5.62 19.3104 14.9007 16.5991 5.12 5.12 4.12 6.62 4.12 20.224 19.2059 3.62 5.62 3.62 5.62 7.12 7.12 21.033 20.0149 20.9285 8.12 8.12 8.62 2.12 5.62 1.12 5.62 5.12 15.1371 14.9713 18.0894 16.5696 16.7353 15.6873 16.9297 17.0954 18.0999 17.4185 16.8667 18.2492 19.0678 18.7536 16.0474 14.05 14.05 17.2898 17.4556 14.7091 16.7943 14.1258 18.5662 12.43 12.43 15.0693 16.2937 13.6252 5.93 14.7091 3 20.2888 18.6395 4.2026 3.5123 3.0831 3.31 4.1569 6.81 17.0766 21.5994 19.9501 21.43 8.43 8.43 9.24 2.7026 2.0123 6.095 6.095 0.5374 1.2277 5.0831 5.93 6.1569 5.6569 4.81 4.5831 0 0.93 8 8 8 8 8 5 8 8 8 8 5 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 13 13 17 19 22 24 26 26 29 29 30 32 33 35 36 37 38 39 40 42 43 43 49 49 51 52 57 58 59 60 62 63 17 19 22 23 23 3 32 33 35 36 4 37 38 39 40 41 41 44 44 49 51 52 57 58 59 60 62 63 61 61 64 64 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBD000400000000000000000000000001600000003060C182000000000001D400001F02100800000D1EE19E2E32C893CC1600A80325F25C0082802025072008D8A13866D80A34FEC1F79187718867B400D8E9479CFEEECE80000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O3-ethyl O5-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;(3R,5R)-7-[4-[anilino(oxo)methyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxyheptanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-<I>O</I>-ethyl 5-<I>O</I>-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;(3<I>R</I>,5<I>R</I>)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)heptanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-enanthic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H35FN2O5.C20H25ClN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);5-8,17,23H,4,9-11,22H2,1-3H3/t26-,27-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PEAJXAZCGDWDGS-CNZCJKERSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 966.3982000 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C53H60ClFN4O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 967.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 212 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 966.3982000 69 3 2 1 0 0 0 0 2 -1