10328495 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 8 8 8 8 8 8 8 8 7 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 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 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 39 40 41 42 42 43 43 44 44 45 45 46 47 48 48 48 49 49 49 50 50 51 51 52 52 53 53 54 55 56 57 57 58 58 59 59 59 60 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 70 32 34 33 35 22 59 23 60 22 23 46 47 14 20 77 15 21 78 28 40 48 29 41 49 40 41 16 22 71 17 23 72 18 73 74 19 75 76 24 25 26 27 30 42 31 43 36 79 37 80 38 81 39 82 34 83 84 35 85 86 44 46 45 47 36 37 38 39 87 88 89 90 91 92 93 94 52 53 50 95 51 96 54 97 55 98 57 58 99 100 101 102 103 104 54 105 55 106 56 107 56 108 109 110 111 61 62 63 64 112 113 114 115 116 117 65 118 66 119 67 120 68 121 69 122 69 123 70 124 70 125 126 127 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 14 9 16 22 71 3 1 15 10 17 23 72 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 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 17.5885 10.6603 21.0526 8.9282 22.7846 8.0622 23.6506 4.5981 22.7846 6.3301 14.9904 11.5263 13.2583 21.9186 7.1962 21.0526 7.1962 20.1865 8.0622 23.6506 6.3301 21.9186 8.0622 19.3205 20.1865 8.0622 8.9282 15.8564 11.5263 24.5167 5.4641 18.4545 9.7942 16.7224 10.6603 18.4545 19.3205 8.9282 9.7942 14.1244 12.3923 23.6506 7.1962 25.3827 5.4641 24.5167 4.5981 14.9904 10.6603 24.5167 7.1962 14.1244 12.3923 25.3827 6.3301 13.2583 25.3827 3.732 21.0526 9.7942 26.2487 25.3827 2.866 3.732 27.1147 26.2487 2 2.866 27.1147 2 22.4555 6.6592 20.654 21.4511 6.9841 6.5856 22.7846 5.7932 19.3205 20.7235 7.5252 8.9282 16.2549 15.4579 11.7383 12.1369 16.3239 17.121 10.4482 10.0497 17.9175 19.3205 8.9282 10.3312 23.1137 7.7331 25.9196 4.9272 14.3704 14.9904 15.6104 10.9703 10.1233 10.3503 24.5167 7.7331 14.6613 11.8554 25.9196 6.3301 13.2583 21.6726 21.0526 20.4326 9.4842 10.3312 10.1042 26.2487 24.8458 2.866 4.269 27.6517 26.2487 1.4631 2.866 27.6517 1.4631 4 1 4 -2 4 -3.5 0.5 -2.5 2 -2.5 3.5 3.5 3.5 2.5 -2 2 -1 2.5 -0.5 2.5 -3.5 3.5 -2.5 2 3.5 0.5 -1 4 2.5 2 -4 3.5 0.5 3.5 2 2.5 4 1 -0.5 4 4 3.5 -4 2.5 -5 1 -3.5 2.5 4 4 -5 5 5 3.5 -5.5 5.5 0.5 -4 5 -2.5 1 -0.5 -3.5 -5 0.5 -1 -4 -5.5 -0.5 -5 2.81 -1.69 1.525 1.525 -0.4174 -1.1077 1.38 -2.19 1.38 3.81 0.81 -1.62 4.475 4.475 1.9174 2.6077 3.025 3.025 2.5826 1.8923 2.19 4.62 1.62 -0.81 3.81 -3.69 2.19 -5.31 2.5 1.88 2.5 4.5369 4.31 3.4631 4.62 -5.31 5.31 5.31 3.81 -6.12 6.12 5 5.62 5 -3.0369 -2.81 -1.9631 1.62 -0.81 -2.88 -5.31 0.81 -1.62 -3.69 -6.12 -0.81 -5.31 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 18 18 19 19 20 20 21 21 24 25 26 27 30 31 32 32 33 33 40 41 42 43 44 45 50 51 52 53 57 57 58 58 61 62 63 64 65 66 67 68 40 41 16 17 24 25 26 27 30 42 31 43 36 37 38 39 44 45 36 37 38 39 52 53 50 51 54 55 54 55 56 56 61 62 63 64 65 66 67 68 69 69 70 70 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1460 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000000000000003C60C183000000000001D400001E00100000000C2CE19A0633FE93C81400A802A6F26C008288292522200998A1BE6CD88E26FAC4BDBB8739A8ECD013D8E9E798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxo-propyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]ethoxy]phenyl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]-2-pyridinyl]-methylamino]ethoxy]phenyl]propanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phenyl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phenyl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[4-[2-[[6-[2-[4-[3-methoxy-3-oxidanylidene-2-[[2-(phenylcarbonyl)phenyl]amino]propyl]phenoxy]ethyl-methyl-amino]pyridin-2-yl]-methyl-amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-keto-3-methoxy-propyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]ethoxy]phenyl]propionic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C57H57N5O8/c1-61(34-36-69-44-30-26-40(27-31-44)38-50(56(65)67-3)58-48-22-13-11-20-46(48)54(63)42-16-7-5-8-17-42)52-24-15-25-53(60-52)62(2)35-37-70-45-32-28-41(29-33-45)39-51(57(66)68-4)59-49-23-14-12-21-47(49)55(64)43-18-9-6-10-19-43/h5-33,50-51,58-59H,34-39H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MPROKGKMDMIETL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 12.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 939.42071379 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C57H57N5O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 940.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCOC1=CC=C(C=C1)CC(C(=O)OC)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=NC(=CC=C4)N(C)CCOC5=CC=C(C=C5)CC(C(=O)OC)NC6=CC=CC=C6C(=O)C7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCOC1=CC=C(C=C1)CC(C(=O)OC)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=NC(=CC=C4)N(C)CCOC5=CC=C(C=C5)CC(C(=O)OC)NC6=CC=CC=C6C(=O)C7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 939.42071379 70 2 0 2 0 0 0 0 1 -1