10328412 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 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 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 22 22 23 23 24 24 25 25 26 26 26 27 27 27 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 46 46 47 47 47 48 48 49 49 50 51 52 52 53 53 54 55 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 68 30 34 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 14.9904 10.6603 16.7224 8.9282 17.5885 8.0622 14.9904 4.5981 15.8564 6.3301 13.2583 11.5263 12.3923 15.8564 7.1962 14.9904 7.1962 14.9904 8.0622 16.7224 6.3301 15.8564 14.1244 8.0622 8.9282 14.1244 11.5263 16.7224 8.0622 14.9904 9.7942 16.7224 5.4641 14.1244 10.6603 15.8564 14.1244 8.9282 9.7942 13.2583 12.3923 17.5885 7.1962 17.5885 5.4641 12.3923 10.6603 14.1244 13.2583 15.8564 4.5981 18.4545 7.1962 14.1244 18.4545 6.3301 15.8564 3.732 16.7224 14.9904 2.866 3.732 16.7224 14.9904 2 2.866 15.8564 2 16.3933 6.6592 14.7783 14.3798 6.9841 6.5856 15.3195 5.7932 16.3933 13.5874 7.5252 8.9282 14.3364 14.7349 11.7383 12.1369 13.9123 13.5138 10.4482 10.0497 16.3933 13.5874 8.9282 10.3312 17.5885 7.7331 17.5885 4.9272 12.7023 11.8554 12.0823 10.9703 10.1233 10.3503 14.6613 13.2583 18.9914 7.7331 14.6613 18.9914 6.3301 17.2594 9.4651 17.2594 14.4534 2.866 4.269 17.2594 14.4534 1.4631 2.866 15.8564 1.4631 1.75 -5.75 4.75 -8.75 6.25 -10.25 8.75 -9.25 7.25 -9.25 -0.25 -3.25 -1.75 6.25 -8.75 5.75 -7.75 4.75 -7.25 7.75 -10.25 4.25 4.25 -6.25 -7.75 0.25 -4.25 5.75 -9.25 2.75 -6.25 8.75 -10.75 1.25 -4.75 3.25 3.25 -5.75 -7.25 -1.25 -2.75 7.25 -10.75 9.25 -11.75 0.25 -2.75 -1.75 -3.25 9.25 -10.25 7.75 -11.75 -2.75 8.75 -12.25 10.25 -10.75 10.75 10.75 -10.25 -11.75 11.75 11.75 -10.75 -12.25 12.25 -11.75 6.56 -8.44 6.3326 5.6423 -7.1674 -7.8577 7.56 -8.94 4.56 4.56 -5.94 -8.37 -0.3326 0.3577 -4.8326 -4.1423 1.8326 1.1423 -4.1674 -4.8577 2.94 2.94 -5.13 -7.56 6.63 -10.44 9.87 -12.06 0.7869 0.56 -0.2869 -2.2131 -2.44 -3.2869 -1.44 -3.87 7.44 -12.06 -3.06 9.06 -12.87 4.44 -9.06 10.44 10.44 -9.63 -12.06 12.06 12.06 -10.44 -12.87 12.87 -12.06 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 22 23 24 25 30 30 31 31 32 33 40 41 42 43 44 45 48 49 52 53 57 57 58 58 59 60 61 62 63 64 65 66 40 41 16 17 22 23 24 25 32 42 33 43 36 37 38 39 36 37 38 39 44 45 48 49 52 53 55 56 54 54 55 56 59 60 61 62 63 64 65 66 67 67 68 68 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1430 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000000000000003C60C183000000000001D400001E00100800000C2CE19A0633FE93C81600A802A6F26C008288292522200998A1BE6CD88E26FAC4BDBB8779A8ECD013D8E9E798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-2-carboxy-ethyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]ethoxy]phenyl]propanoic acid 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)-2-carboxyethyl]phenoxy]ethyl-methylamino]-2-pyridinyl]-methylamino]ethoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-2-carboxyethyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-2-carboxyethyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[methyl-[6-[methyl-[2-[4-[3-oxidanyl-3-oxidanylidene-2-[[2-(phenylcarbonyl)phenyl]amino]propyl]phenoxy]ethyl]amino]pyridin-2-yl]amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid 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)-2-carboxy-ethyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C55H53N5O8/c1-59(32-34-67-42-28-24-38(25-29-42)36-48(54(63)64)56-46-20-11-9-18-44(46)52(61)40-14-5-3-6-15-40)50-22-13-23-51(58-50)60(2)33-35-68-43-30-26-39(27-31-43)37-49(55(65)66)57-47-21-12-10-19-45(47)53(62)41-16-7-4-8-17-41/h3-31,48-49,56-57H,32-37H2,1-2H3,(H,63,64)(H,65,66) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XAKJVRVBVCRZOA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 12 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 911.38941367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C55H53N5O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 912.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=NC(=CC=C4)N(C)CCOC5=CC=C(C=C5)CC(C(=O)O)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)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=NC(=CC=C4)N(C)CCOC5=CC=C(C=C5)CC(C(=O)O)NC6=CC=CC=C6C(=O)C7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 171 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 911.38941367 68 2 0 2 0 0 0 0 1 -1