68679870 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 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 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 14 15 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 34 35 36 37 38 38 39 39 40 40 40 41 41 41 42 42 43 43 44 45 45 45 46 46 46 47 47 48 48 49 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 62 22 30 23 31 32 104 33 105 32 33 49 50 16 38 73 17 39 74 20 28 40 21 29 41 28 29 16 18 63 64 17 19 65 66 32 67 33 68 24 25 26 27 22 69 70 23 71 72 75 76 77 78 34 79 35 80 36 81 37 82 42 43 34 35 36 37 83 84 85 86 45 47 46 48 87 88 89 90 91 92 44 93 44 94 95 96 97 98 99 100 101 49 102 50 103 51 52 53 54 55 56 57 106 58 107 59 108 60 109 61 110 61 111 62 112 62 113 114 115 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 16 9 14 32 67 3 1 17 10 15 33 68 3 1 38 9 45 47 49 102 3 1 39 10 46 48 50 103 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 21.0526 12.3923 26.2487 7.1962 24.5167 8.9282 28.8468 4.5981 26.2487 7.1962 18.4545 14.9904 16.7224 24.5167 8.9282 25.3827 8.0622 23.6506 9.7942 19.3205 14.1244 20.1865 13.2583 23.6506 22.7846 10.6603 9.7942 17.5885 15.8564 21.9186 11.5263 25.3827 8.0622 22.7846 21.9186 11.5263 10.6603 27.1147 6.3301 18.4545 14.9904 17.5885 15.8564 16.7224 27.1147 6.3301 27.9808 5.4641 28.8468 4.5981 29.7128 3.732 30.5788 29.7128 3.732 2.866 31.4449 30.5788 2.866 2 31.4449 2 24.1181 24.9152 8.5297 9.3267 25.9196 8.0622 19.719 18.922 14.5229 13.7258 26.2487 7.1962 19.788 20.5851 12.8598 13.6569 24.1876 22.7846 10.6603 9.2573 22.7846 21.3816 12.0632 10.6603 17.8345 18.4545 19.0745 14.3704 14.9904 15.6104 18.1254 15.3195 16.7224 27.7347 27.1147 26.4947 6.9501 6.3301 5.7101 27.9808 5.4641 26.2487 7.1962 30.5788 29.1759 4.269 2.866 31.9818 30.5788 2.866 1.4631 31.9818 1.4631 1 1 1 1 1 1 0.5 0.5 -1 -1 0.5 0.5 0.5 -1 -1 -0.5 -0.5 -0.5 -0.5 1 1 0.5 0.5 0.5 -1 -1 0.5 1 1 0.5 0.5 0.5 0.5 1 -0.5 -0.5 1 -0.5 -0.5 -0.5 -0.5 2 2 2.5 0.5 0.5 -1 -1 -0.5 -0.5 -1 -1 -0.5 -2 -2 -0.5 -1 -2.5 -2.5 -1 -2 -2 -1.475 -1.475 -1.475 -1.475 -0.19 -1.12 1.475 1.475 1.475 1.475 -1.62 -1.62 0.0251 0.0251 0.0251 0.0251 0.81 -1.62 -1.62 0.81 1.62 -0.81 -0.81 1.62 -0.5 -1.12 -0.5 -0.5 -1.12 -0.5 2.31 2.31 3.12 0.5 1.12 0.5 0.5 1.12 0.5 -1.62 -1.62 1.62 1.62 0.12 -2.31 -2.31 0.12 -0.69 -3.12 -3.12 -0.69 -2.31 -2.31 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 16 17 18 18 19 19 24 25 26 27 28 29 30 30 31 31 38 39 42 43 51 51 52 52 53 54 55 56 57 58 59 60 28 29 14 15 24 25 26 27 34 35 36 37 42 43 34 35 36 37 47 48 44 44 53 54 55 56 57 58 59 60 61 61 62 62 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1360 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 00000371F07FBC000000000000000000000000000000000000003C60C182000000000001D400001E00100800000C2CE19A0633BE93C81600A802A6F26C008288292522200998A1BE6CD88E26F2C4BDBB877928ECD013D8E9E798C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(1-methyl-3-oxo-3-phenyl-prop-1-enyl)amino]ethyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]ethoxy]phenyl]-2-[(1-methyl-3-oxo-3-phenyl-prop-1-enyl)amino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]ethyl]phenoxy]ethyl-methylamino]-2-pyridinyl]-methylamino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]ethyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]ethyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]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-[(4-oxidanylidene-4-phenyl-but-2-en-2-yl)amino]propyl]phenoxy]ethyl]amino]pyridin-2-yl]amino]ethoxy]phenyl]-2-[(4-oxidanylidene-4-phenyl-but-2-en-2-yl)amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[[6-[2-[4-[2-carboxy-2-[(3-keto-1-methyl-3-phenyl-prop-1-enyl)amino]ethyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]ethoxy]phenyl]-2-[(3-keto-1-methyl-3-phenyl-prop-1-enyl)amino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C49H53N5O8/c1-34(30-44(55)38-12-7-5-8-13-38)50-42(48(57)58)32-36-18-22-40(23-19-36)61-28-26-53(3)46-16-11-17-47(52-46)54(4)27-29-62-41-24-20-37(21-25-41)33-43(49(59)60)51-35(2)31-45(56)39-14-9-6-10-15-39/h5-25,30-31,42-43,50-51H,26-29,32-33H2,1-4H3,(H,57,58)(H,59,60) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GUJBSPWWBBPSEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 839.38941367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C49H53N5O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 840.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=NC(=CC=C3)N(C)CCOC4=CC=C(C=C4)CC(C(=O)O)NC(=CC(=O)C5=CC=CC=C5)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=NC(=CC=C3)N(C)CCOC4=CC=C(C=C4)CC(C(=O)O)NC(=CC(=O)C5=CC=CC=C5)C)C(=O)O 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 2021.05.07 839.38941367 62 2 0 2 2 0 2 0 1 -1