71489738 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 33 33 34 34 34 35 35 37 37 38 39 40 41 42 42 42 43 43 43 44 44 44 45 45 46 46 46 47 47 48 48 49 49 50 50 51 51 52 53 53 54 55 55 55 56 56 56 57 57 31 32 36 24 32 94 27 31 95 38 39 100 36 42 103 40 41 106 50 55 122 57 129 130 12 13 58 59 14 60 61 15 62 63 16 64 65 17 66 67 18 68 69 19 70 71 20 72 73 21 74 75 22 76 77 23 78 79 25 80 81 28 82 83 26 31 84 32 85 86 30 87 88 29 36 89 34 90 91 33 92 93 35 38 37 41 44 96 97 39 45 40 47 98 48 49 99 43 101 102 46 104 105 107 108 109 51 110 50 111 112 53 113 52 114 54 115 116 117 52 118 119 54 120 121 56 123 124 57 125 126 127 128 2 2 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 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 2 1 2 1 2 2 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 1 2 1 1 1 1 1 1 1 1 1 1 24 4 26 31 84 3 1 27 5 29 36 89 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 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23.998 24.8735 24.9209 5.873 5.4937 4.7361 12.0293 5.873 12.0293 3.4625 4.2201 4.4701 4.4701 13.4323 13.4323 2.7144 4.1786 4.0142 2.4169 2.5813 3.8214 3.6571 2.7993 2 -0.5412 -1.2855 2.6423 -2.4422 -0.0031 -4.4641 1.4855 3.7136 3.306 6.6956 -4.3883 -4.5945 -5.1326 -3.8502 -4.9264 -4.0565 -5.6707 -3.3122 -5.4645 -3.5184 -6.2088 -2.7741 -6.0026 -1.6979 -2.9803 -1.9041 0.9474 -6.7469 1.1537 -2.8546 -0.7474 -2.236 2.1042 -6.5406 -3.1594 1.6917 2.4089 -3.6594 -4.1594 3.4089 2.9089 2.2298 2.0236 -7.285 -2.6594 2.7679 1.9089 -4.6594 3.9089 2.5617 -3.1594 -4.1594 2.4089 3.4089 4.2565 5.0008 5.9513 -4.0607 -3.8131 -4.9222 -5.1698 -5.4603 -5.7079 -3.5226 -3.275 -4.5988 -4.3511 -4.3841 -4.6317 -5.9983 -6.246 -2.9845 -2.7369 -5.1368 -4.8892 -3.846 -4.0936 -6.5364 -6.784 -2.4464 -2.1988 -5.6749 -5.4273 -2.2872 -3.3079 -3.5556 -1.2845 -1.8168 0.486 -7.0745 -7.3221 0.534 1.0663 -3.0315 -0.1309 -6.213 -5.9654 -3.6594 2.9089 -5.0534 2.5575 2.8051 0.8962 1.696 1.4484 4.303 -7.699 -7.7464 -6.8709 -2.0394 3.0955 3.3432 1.2889 -5.2794 4.5289 2.234 1.9864 -2.8494 -4.4694 2.0989 3.7189 3.1781 3.9645 4.7444 5.2928 4.5129 5.6593 6.4392 7.285 6.5678 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 24 27 30 30 33 33 35 35 37 37 39 40 45 47 48 49 51 53 38 39 40 41 26 29 35 38 37 41 39 45 40 47 48 49 51 53 52 54 52 54 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB000000000000000000000000000000162C0000030600000000000005801FE00001E00100000000C28C19E043EC0F2C99000A8033577540082802031022008D9A1B864980860F2C0D1B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[2-[4-(3-aminopropylamino)butylamino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]octadecanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[1-[4-(3-aminopropylamino)butylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadecanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-[[1-[4-(3-aminopropylamino)butylamino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]octadecanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[1-[4-(3-aminopropylamino)butylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadecanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[1-[4-(3-azanylpropylamino)butylamino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]octadecanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[[2-[4-(3-aminopropylamino)butylamino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]stearamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H73N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-45(55)53-44(34-38-36-52-42-27-20-18-25-40(38)42)47(57)54-43(33-37-35-51-41-26-19-17-24-39(37)41)46(56)50-32-22-21-30-49-31-23-29-48/h17-20,24-27,35-36,43-44,49,51-52H,2-16,21-23,28-34,48H2,1H3,(H,50,56)(H,53,55)(H,54,57) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVOLGTMYIPAPAN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 10.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 783.57748922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H73N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 784.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCCCCNCCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCCCCNCCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 783.57748922 57 2 0 2 0 0 0 0 1 -1