57583752 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 16 16 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 10 11 12 13 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 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 41 41 41 42 42 42 43 43 44 44 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45 19 47 57 105 3 1 46 20 48 58 106 3 1 49 21 51 55 107 1 1 50 22 52 56 108 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 13.3263 12.4603 16.7904 8.9962 13.3263 12.9603 15.9244 9.8622 10.7282 15.0583 18.5224 7.2641 19.3885 6.3981 14.1923 11.5942 11.5942 14.1923 8.9962 16.7904 18.5224 7.2641 21.1205 4.666 21.1205 4.666 15.0583 10.7282 15.7012 11.371 12.4603 13.3263 13.3263 12.4603 16.7818 15.2012 12.3107 11.029 15.9244 9.8622 14.1923 11.5942 12.4603 13.3263 9.8622 15.9244 10.7282 15.0583 17.6564 8.1301 16.7904 8.9962 12.2371 14.1923 17.6564 8.1301 9.8622 15.9244 19.3885 6.3981 20.2545 5.5321 20.2545 5.5321 21.9865 3.8 21.9865 3.8 22.8805 2.9061 22.8805 2.9061 23.7866 2 23.7866 2 14.6598 11.3388 16.0997 11.7266 11.9233 13.8632 16.9938 17.3644 16.5698 14.6642 14.8911 15.7381 12.5227 12.8933 12.0986 11.6116 10.8169 10.4464 14.8123 14.1923 13.5723 10.9742 11.5942 12.2142 12.2482 11.8497 13.5383 13.9369 9.3252 16.4613 18.1934 7.5932 16.1798 16.5783 9.6067 9.2082 11.7622 12.6357 12.712 14.8123 14.1923 13.5723 8.9962 16.7904 9.2422 9.8622 10.4822 16.5444 15.9244 15.3044 18.5224 7.2641 13.3263 12.4603 19.7176 6.069 22.8733 2.9132 22.8733 2.9132 24.3223 1.4643 24.3223 1.4643 3.25 -3.25 1.25 -1.25 0.25 -0.384 2.75 -2.75 2.75 -2.75 -1.75 1.75 -1.25 1.25 1.75 -1.75 1.25 -1.25 1.75 -1.75 0.25 -0.25 -0.25 0.25 1.75 -1.75 1.25 -1.25 0.484 -0.484 1.75 -1.75 1.25 -1.25 0.8773 -0.3821 -0.1419 0.4557 1.75 -1.75 2.75 -2.75 2.75 -2.75 1.25 -1.25 1.75 -1.75 -0.25 0.25 0.25 -0.25 0.484 -0.25 -1.25 1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 1.25 -1.25 0.25 -0.25 1.25 -1.25 -0.2847 0.2847 1.7847 -1.7847 0.2292 -0.2292 1.2708 -1.2708 0.775 -1.1423 0.0091 -0.9918 2.06 -2.06 0.2946 1.0893 1.4599 -0.072 -0.919 -0.6921 -0.7245 0.0701 0.4407 0.6678 1.0384 0.2437 2.75 3.37 2.75 -2.75 -3.37 -2.75 3.3326 2.6423 -3.3326 -2.6423 0.94 -0.94 -0.56 0.56 0.3577 -0.3326 -0.3577 0.3326 0.0854 0.0091 0.8826 -0.25 0.37 -0.25 2.37 -2.37 0.25 -0.37 0.25 -0.25 0.37 -0.25 0.87 -0.87 3.87 -3.87 1.56 -1.56 -0.9046 0.9046 2.4046 -2.4046 -0.0829 0.0829 1.5829 -1.5829 8 8 8 8 8 8 8 8 3 5 5 5 3 3 6 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 25 25 26 26 27 28 31 32 45 46 49 50 61 62 65 65 66 66 67 68 69 70 71 72 73 74 61 65 62 66 63 67 64 68 29 30 43 44 57 58 21 22 63 64 67 69 68 70 71 72 73 74 75 76 75 76 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1980 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC006000000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B3C81404A80135F75C0082802437122008D8A1B874D80A60FEC0D1B197208866B600D8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R,16R,19R,25S)-3,16-diisopropyl-4,7,9,17,20,22-hexamethyl-2,5,8,11,15,18,21,24-octaoxo-25-(quinoxaline-2-carbonylamino)-6,19-bis(sulfanylmethyl)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R,16R,19R,25S)-6,19-bis(mercaptomethyl)-4,7,9,17,20,22-hexamethyl-2,5,8,11,15,18,21,24-octaoxo-25-[[oxo(2-quinoxalinyl)methyl]amino]-3,16-di(propan-2-yl)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]-2-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(6<I>R</I>,16<I>R</I>,19<I>R</I>,25<I>S</I>)-4,7,9,17,20,22-hexamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-6,19-bis(sulfanylmethyl)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R,16R,19R,25S)-4,7,9,17,20,22-hexamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-6,19-bis(sulfanylmethyl)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R,16R,19R,25S)-4,7,9,17,20,22-hexamethyl-2,5,8,11,15,18,21,24-octakis(oxidanylidene)-3,16-di(propan-2-yl)-25-(quinoxalin-2-ylcarbonylamino)-6,19-bis(sulfanylmethyl)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(6R,16R,19R,25S)-3,16-diisopropyl-2,5,8,11,15,18,21,24-octaketo-6,19-bis(mercaptomethyl)-4,7,9,17,20,22-hexamethyl-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C50H64N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38(24-76)48(70)62(10)40(26(3)4)50(72)74-22-36(58-42(64)34-20-52-30-16-12-14-18-32(30)56-34)44(66)54-27(5)45(67)59(7)37(23-75)47(69)61(39)9/h11-20,25-28,35-40,75-76H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27?,28?,35-,36?,37-,38-,39?,40+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYMSXAXODPEORA-QXOWAOBZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1088.42080787 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C50H64N12O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1089.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C(C(=O)N(C(C(=O)OCC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)CS)C)C)NC(=O)C4=NC5=CC=CC=C5N=C4)C(C)C)C)CS)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N([C@H](C(=O)N([C@@H](C(=O)OCC(C(=O)NC(C(=O)N([C@H](C(=O)N(C(C(=O)OC[C@@H](C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)CS)C)C)NC(=O)C4=NC5=CC=CC=C5N=C4)C(C)C)C)CS)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 304 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1088.42080787 76 8 4 4 0 0 0 0 1 -1