9810816 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 7 7 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 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 31 31 31 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 39 40 40 41 42 42 43 43 44 44 45 45 48 48 49 49 50 50 51 51 54 55 21 29 22 30 29 30 41 31 41 100 46 52 109 47 53 110 51 56 115 52 53 53 56 52 56 15 17 21 57 16 18 22 58 19 59 60 20 61 62 25 63 64 26 65 66 23 67 68 24 69 70 71 72 73 74 27 75 76 28 77 78 79 80 81 82 83 84 85 86 87 88 89 90 32 33 34 35 36 37 39 38 40 91 92 93 94 95 96 97 98 99 42 101 43 102 44 103 45 104 48 46 105 47 106 46 107 47 108 49 50 54 111 55 112 54 55 113 114 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 1 1 1 1 1 1 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 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 15 17 21 57 3 1 14 16 18 22 58 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 14.1244 4.5981 13.2583 3.732 7.1962 5.4641 9.7942 8.0622 6.3301 8.9282 7.1962 8.0622 15.8564 3.732 16.7224 2.866 15.8564 4.5981 17.5885 2.866 14.9904 3.732 18.4545 2 16.7224 4.5981 19.3205 2 13.2583 4.5981 5.4641 12.3923 5.4641 5.4641 4.4641 6.4641 12.3923 6.3301 11.5263 5.4641 6.3301 11.5263 7.1962 10.6603 6.3301 10.6603 7.1962 6.3301 7.1962 5.4641 6.3301 8.9282 8.0622 7.1962 5.4641 7.1962 16.3933 3.732 16.3239 17.121 2.654 2.2554 15.6444 15.2458 5.2087 4.8101 17.987 17.1899 3.0781 3.4766 14.5919 15.3889 3.52 3.1215 18.056 18.853 1.788 1.3894 17.0324 17.2594 16.4124 3.9781 4.5981 5.2181 19.6305 19.8574 19.0105 1.38 2 2.62 6.0841 5.4641 4.8441 4.4641 3.8441 4.4641 6.4641 7.0841 6.4641 4.9272 12.9292 6.3301 11.5263 4.9272 11.5263 7.7331 10.1233 6.3301 9.7942 8.5991 7.7331 4.9272 7.7331 4.9272 5.7932 0.5 -4 -1 -2.5 6.5 6.5 2 -1 2 0.5 0.5 2 0.5 -5.5 -0 -6 1.5 -6 0.5 -7 -0 -4.5 -0 -7.5 2 -7 0.5 -8.5 -0 -3 7.5 0.5 -2.5 8.5 7.5 7.5 1.5 -3 -0 -1.5 6 2 -2.5 0.5 -1 1.5 -1.5 5 4.5 4.5 3 1.5 -0 3.5 3.5 1.5 0.81 -6.12 -0.4749 -0.4749 -5.4174 -6.1077 2.0826 1.3923 -6.1077 -5.4174 0.9749 0.9749 -7.5826 -6.8923 -0.4749 -0.4749 -3.9174 -4.6077 -0.4749 -0.4749 -6.9174 -7.6077 1.4631 2.31 2.5369 -7 -7.62 -7 -0.0369 0.81 1.0369 -8.5 -9.12 -8.5 8.5 9.12 8.5 8.12 7.5 6.88 6.88 7.5 8.12 6.19 1.81 -3.62 -0.62 -1.19 2.62 -2.81 0.19 -0.38 2.62 -1.31 4.81 4.81 3.19 3.19 1.69 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 13 14 32 32 33 33 37 38 39 40 42 43 44 45 48 48 49 50 51 51 52 53 53 56 52 56 17 18 37 39 38 40 42 43 44 45 46 47 46 47 49 50 54 55 54 55 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000000000000003C60C100000000000001D400001E00100000000D88A1980233D886C81400A80225D27C00820009250280098801006CC8882E32C0BD998631086CD403C8E9A798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[4-[(tert-butylamino)-oxomethyl]anilino]-6-[4-[2-ethylhexoxy(oxo)methyl]anilino]-1,3,5-triazin-2-yl]amino]benzoic acid 2-ethylhexyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexyl 4-[[4-[4-(<I>tert</I>-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylhexyl 4-[[4-[[4-(tert-butylcarbamoyl)phenyl]amino]-6-[[4-(2-ethylhexoxycarbonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-s-triazin-2-yl]amino]benzoic acid 2-ethylhexyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OSCJHTSDLYVCQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 765.45776801 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H59N7O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 766.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)NC(C)(C)C)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)NC(C)(C)C)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 157 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 765.45776801 56 2 0 2 0 0 0 0 1 -1