71524410 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 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 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 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 25 26 26 27 27 28 28 28 29 29 29 30 30 30 30 31 31 31 31 32 32 33 33 34 34 35 35 38 38 40 40 41 41 42 43 43 43 44 44 46 46 46 47 47 47 51 51 51 53 53 54 54 55 55 55 56 56 57 57 58 59 60 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 72 73 73 74 74 75 36 37 39 42 48 52 24 37 91 28 36 92 29 42 95 39 43 100 38 45 40 49 41 50 44 52 107 48 51 109 45 110 111 45 112 113 49 114 115 49 116 117 50 118 119 50 120 121 58 60 126 59 61 127 26 27 36 26 27 38 76 77 78 79 80 32 33 39 34 35 37 32 33 40 81 34 35 41 82 83 84 85 86 87 88 89 90 93 94 96 97 98 99 44 46 48 101 47 102 53 103 104 54 105 106 52 55 108 56 58 57 59 62 122 123 60 63 61 64 124 125 65 66 69 70 67 128 68 129 71 130 72 131 71 132 72 133 73 134 74 135 136 137 75 138 75 139 140 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 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 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 43 10 46 48 101 1 1 44 14 47 42 102 2 1 51 15 55 52 108 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 9.1949 10.061 8.3289 10.061 8.3289 9.1949 10.927 8.3289 11.793 6.5968 10.927 5.3721 14.7498 10.061 7.4629 11.793 10.061 4.5061 3.64 16.4818 15.6158 3.7899 11.293 10.061 10.061 10.7681 9.3538 7.4629 11.793 6.2381 13.0177 7.2041 6.497 12.7589 12.0518 9.1949 10.927 10.061 7.4629 5.3721 13.8838 10.927 6.5968 10.927 10.927 5.7308 11.793 7.4629 4.5061 15.6158 8.3289 9.1949 4.8648 11.793 8.3289 3.957 12.5977 4.7617 10.9883 3.2892 12.2871 7.4629 3.6464 13.5762 2.3107 12.9549 2.6678 14.2441 6.5968 7.4629 2 13.9334 5.7308 6.5968 5.7308 9.4881 11.2065 11.2065 8.9154 8.9154 5.7462 12.9368 7.0436 7.8029 6.6574 5.8981 13.3578 12.5985 11.4529 12.2123 11.4639 8.3289 9.4504 9.8489 12.3299 5.16 4.7615 13.4852 14.2823 6.0599 6.0599 10.927 6.1293 5.3323 12.0051 12.4036 10.061 7.792 6.9259 11.793 12.3299 10.061 9.524 3.9691 5.043 3.1031 3.64 17.0188 16.4818 16.1528 15.0789 8.9395 8.541 5.2232 10.3989 3.5397 10.9268 4.0604 13.7689 1.8966 12.7623 2.4752 14.8508 6.5968 7.9998 1.3933 14.3475 5.1939 6.5968 5.1939 -0.1221 0.3779 0.3779 1.3779 1.3779 1.8779 -1.1221 -1.6221 1.3779 0.3779 -4.5363 -3.3292 -0.3292 3.3779 2.8779 -6.0363 -6.0363 -4.8292 -3.3292 -0.3292 -1.8292 0.18 5.9077 -1.6221 -3.0363 -2.3292 -2.3292 -1.1221 0.3779 -1.8292 -0.3292 -2.088 -0.8633 0.6367 -0.588 -1.1221 -0.1221 -4.0363 -0.1221 -2.3292 -0.8292 1.8779 1.3779 2.8779 -5.5363 1.8779 3.3779 1.8779 -3.8292 -0.8292 3.3779 2.8779 1.3779 4.3779 4.3779 1.783 4.9615 0.3892 4.9615 1.0387 5.912 4.8779 2.7335 4.7553 1.2449 6.6563 2.9397 5.4996 4.3779 5.8779 2.1954 6.4501 4.8779 6.3779 5.8779 -3.2736 -2.7676 -1.8908 -1.8908 -2.7676 -1.4518 -0.9439 -2.6869 -2.2485 -0.2644 -0.7028 0.7972 1.2356 -0.7485 -1.1869 -1.4321 -2.2421 -3.9287 -4.6189 1.6879 -1.7466 -2.4369 -1.3042 -1.3042 0.0679 1.0679 3.4979 2.3528 2.3528 2.7953 3.4856 3.9979 3.6879 3.1879 -6.6563 -5.7263 -6.6563 -5.7263 -5.1392 -5.1392 -3.6392 -2.7092 -0.6392 0.2908 -2.1392 -2.1392 4.2702 4.9605 -0.0249 4.7689 -0.3873 6.408 3.195 4.166 0.7835 7.2456 3.5291 5.3717 3.7579 6.1879 2.3233 6.9116 4.5679 6.9979 6.1879 8 8 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 22 22 23 23 43 44 51 53 53 54 54 56 56 57 57 60 61 62 62 63 64 65 66 67 68 69 70 73 74 58 60 59 61 46 47 55 56 58 57 59 60 63 61 64 65 66 69 70 67 68 71 72 71 72 73 74 75 75 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF80000000000000000000000000060C162C000003060C000000000005801FE00001E00100000000DA8C19E043DC0F2C99000A8033577740082802131022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(19S,22S,25S)-22-benzyl-2,9-bis(guanidinomethyl)-19,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexaoxo-5,11,17,20,23,26-hexazatrispiro[3.2.37.2.313.114]heptacosan-15-yl]methyl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(19S,22S,25S)-2,9-bis[(diaminomethylideneamino)methyl]-19,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexaoxo-22-(phenylmethyl)-5,11,17,20,23,26-hexazatrispiro[3.2.37.2.313.114]heptacosan-15-yl]methyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(19<I>S</I>,22<I>S</I>,25<I>S</I>)-22-benzyl-2,9-bis[(diaminomethylideneamino)methyl]-19,25-bis(1<I>H</I>-indol-3-ylmethyl)-6,12,18,21,24,27-hexaoxo-5,11,17,20,23,26-hexazatrispiro[3.2.3<SUP>7</SUP>.2.3<SUP>13</SUP>.11<SUP>4</SUP>]heptacosan-15-yl]methyl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(19S,22S,25S)-22-benzyl-2,9-bis[(diaminomethylideneamino)methyl]-19,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexaoxo-5,11,17,20,23,26-hexazatrispiro[3.2.37.2.313.114]heptacosan-15-yl]methyl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(19S,22S,25S)-2,9-bis[[bis(azanyl)methylideneamino]methyl]-19,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexakis(oxidanylidene)-22-(phenylmethyl)-5,11,17,20,23,26-hexazatrispiro[3.2.37.2.313.114]heptacosan-15-yl]methyl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(19S,22S,25S)-22-benzyl-2,9-bis(guanidinomethyl)-19,25-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27-hexaketo-5,11,17,20,23,26-hexazatrispiro[3.2.37.2.313.114]heptacosan-15-yl]methyl]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C52H65N17O6/c53-47(54)61-23-29-17-50(18-29)44(73)66-39(15-32-26-59-36-12-6-4-10-34(32)36)42(71)64-38(14-28-8-2-1-3-9-28)41(70)65-40(16-33-27-60-37-13-7-5-11-35(33)37)43(72)67-51(19-30(20-51)24-62-48(55)56)45(74)69-52(46(75)68-50)21-31(22-52)25-63-49(57)58/h1-13,26-27,29-31,38-40,59-60H,14-25H2,(H,64,71)(H,65,70)(H,66,73)(H,67,72)(H,68,75)(H,69,74)(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)/t29?,30?,31?,38-,39-,40-,50?,51?,52?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CSTMHGDOINWSBH-QTHMHWFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1023.53037286 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C52H65N17O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1024.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CC12C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3(CC(C3)CN=C(N)N)C(=O)NC4(CC(C4)CN=C(N)N)C(=O)N2)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7)CC8=CNC9=CC=CC=C98)CN=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CC12C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC3(CC(C3)CN=C(N)N)C(=O)NC4(CC(C4)CN=C(N)N)C(=O)N2)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7)CC8=CNC9=CC=CC=C98)CN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 399 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1023.53037286 75 3 3 0 0 0 0 0 1 -1