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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 7.5821 10.7454 6.4153 7.2813 9.8794 8.1473 8.3793 10.7454 7.8793 9.8794 11.6114 11.6114 13.8043 12.4775 15.0755 12.4775 15.9416 5.5493 8.1473 6.4153 9.0134 9.8794 9.3794 9.8794 6.8793 4.0261 12.4775 13.3435 14.2095 2.3985 3.7254 16.8076 7.2813 7.9241 5.5493 8.8638 4.6832 3.8172 9.0134 8.1473 9.8794 6.4153 7.2813 6.4153 9.8794 10.7454 9.0134 6.6385 10.8795 8.1473 8.1473 9.8035 9.0374 11.3795 9.3794 2.9512 3.8172 9.8794 7.1625 5.6537 11.3882 10.7454 7.8794 7.2813 8.3794 12.3794 10.8795 8.3794 5.0109 7.8794 10.7454 12.373 11.0462 11.6114 12.4775 11.6114 8.3794 6.8794 11.6114 13.0158 11.689 12.6738 12.8196 14.2095 13.3435 13.3435 15.0755 13.3435 3.3833 15.9416 7.8919 7.3135 5.0123 9.0759 5.0818 4.2847 4.3542 8.4764 7.9353 10.4163 6.6707 5.0123 7.8374 10.1894 11.328 7.1755 6.4265 5.8784 11.4621 10.7718 9.5503 8.7579 8.3594 10.0155 10.3861 9.5914 9.648 9.1451 8.4269 10.4163 11.6895 3.2612 2.4142 2.6412 3.1972 3.8172 4.4372 7.2702 6.552 7.0548 5.1168 5.8658 6.9715 9.6894 11.2824 7.5694 9.3424 7.5913 6.7444 6.9713 8.8543 8.8543 12.3794 12.9994 12.3794 10.3425 10.5695 11.4164 5.5479 4.7989 7.5694 10.2085 12.5851 10.4356 13.0601 7.8425 8.6894 8.9163 6.8794 6.2594 6.8794 6.5694 6.5693 11.9214 12.1484 11.3014 13.6264 11.4769 13.0723 12.4775 13.8804 12.209 12.8196 14.7465 9.8794 13.9541 13.5555 15.6125 14.7465 14.2028 2 2.1865 3.3268 4.3359 15.6125 17.3445 16.8076 1.4268 0.7211 -1.7789 0.7211 0.2211 1.2211 -2.6448 3.7211 -3.5109 7.2211 2.2211 4.2211 -0.3923 2.7211 1.2211 3.7211 3.7211 -0.2789 -0.7789 2.2211 2.7211 -1.7789 -4.377 5.2211 -5.243 3.9059 5.7211 1.2211 3.7211 4.4983 5.6116 2.2211 -0.2789 0.4871 0.7211 0.8292 1.2211 0.7211 3.7211 4.2211 -0.7789 -0.7789 2.7211 1.2211 -3.511 -0.2789 -0.2789 3.4871 -3.5109 5.2211 2.2211 1.1712 1.814 -4.3769 -2.6449 1.2211 -0.2789 4.2211 4.3948 3.3135 -1.045 5.7211 -5.243 5.7211 -6.109 -4.377 -5.243 -4.377 4.0795 -6.9751 6.7211 -0.8713 -1.9846 1.2211 0.7211 5.2211 -7.8411 -6.975 7.2211 -1.6374 -2.7507 -2.577 -0.2186 2.7211 5.2211 2.2211 2.2211 4.2211 4.6719 2.7211 -0.1712 0.5948 0.4111 0.2465 1.696 1.696 0.4111 3.4111 3.6385 -1.0889 2.8288 -0.5889 -1.3159 -4.0479 -0.0669 3.7971 4.0697 2.5311 -3.2988 -2.9003 2.4111 5.1134 5.8037 0.5886 1.3832 1.7538 1.7063 2.4245 1.9216 -2.0889 -3.84 1.758 1.5311 0.6842 -0.2789 -0.8989 -0.2789 5.0054 4.5025 3.7842 3.0035 2.7309 1.5345 -4.9139 6.0311 -5.7799 5.5311 6.258 6.0311 5.1842 -6.5076 -5.7105 -4.997 -4.377 -3.757 -4.933 -5.7799 -5.553 4.3895 4.6621 -7.512 6.4111 -0.2887 -2.0923 0.5091 -8.1511 -8.378 -7.5311 -6.355 -6.975 -7.595 -5.7799 -4.706 6.6842 7.5311 7.758 -1.5297 -3.3333 -3.052 6.3411 0.9111 -0.3263 -0.8386 3.0311 7.8411 5.1134 5.8037 1.9111 4.0311 0.0827 4.9732 3.9157 6.0866 5.7193 0.9111 2.5311 1.6011 3 3 3 3 3 3 3 3 3 8 8 3 3 3 8 8 3 8 8 3 3 33 34 35 39 40 41 43 45 46 61 61 62 63 71 72 73 75 80 81 84 87 42 1 37 58 59 22 48 49 61 72 73 76 25 10 80 81 83 82 82 86 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00000000000000000000000000000000000000300000000000000000010000001E00100800000D3CE19806330882C00600A80221D23C02020001200000088881C808880A763E80F13997700027F60198A8079DC9A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxo-ethyl)-18-(3-guanidinopropyl)-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methyl-propyl)-21-isobutyl-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-sec-butyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2-yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-<I>N</I>-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2-yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-15-butan-2-yl-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-N-[1-[[6-(2-azanyl-1-oxidanyl-2-oxidanylidene-ethyl)-18-[3-[bis(azanyl)methylideneamino]propyl]-15-butan-2-yl-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(2-methyl-1-oxidanyl-propyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methyl-pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-keto-ethyl)-18-(3-guanidinopropyl)-12-(1-hydroxyethyl)-24-(1-hydroxy-2-methyl-propyl)-21-isobutyl-2,5,8,11,14,17,20,23,26-nonaketo-3-methylol-28-phenyl-15-sec-butyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]carbamoyl]-3-methyl-butyl]-4-methyl-valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KQMKBWMQSNKASI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1275.71868669 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C58H97N15O17 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1276.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1275.71868669 90 15 0 15 0 0 0 0 1 -1