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1 32 18 36 34 83 2 1 45 19 58 47 106 2 1 46 20 48 59 107 1 1 49 21 57 53 108 2 1 50 22 54 56 109 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 9.6225 10.7015 14.0131 8.2452 9.5966 12.7764 13.2319 9.0693 7.2476 15.0473 5.6183 16.5913 15.5692 6.6402 11.1215 11.2247 8.764 13.5536 6.7092 15.5121 16.265 5.9478 17.4008 4.807 19.0123 3.1979 12.0673 10.2549 11.9027 10.434 9.7854 12.5673 10.3323 12.0251 9.5399 11.5809 13.0673 9.2235 12.6746 10.9662 9.6716 11.3756 10.6455 11.7172 7.1355 15.1104 7.8468 14.4331 15.3492 6.8644 8.4613 13.8783 14.8022 7.4286 10.0242 6.6154 15.5947 6.3065 15.9476 16.375 5.8357 17.2907 4.9191 18.0965 4.1146 18.3165 3.8903 19.1223 3.0858 18.4151 3.7896 20.0825 2.1247 19.3658 2.838 20.2051 2 11.5347 10.7925 11.8006 9.8503 9.3295 12.5673 9.0506 10.1578 11.0917 11.7822 13.0688 13.1532 12.2805 11.1836 10.3855 10.7488 9.2704 9.1988 10.0727 11.1668 11.9594 11.5844 11.1908 10.3504 10.1002 11.1776 12.0226 12.2568 6.5389 15.7046 15.5261 6.3083 9.0522 8.2736 7.8704 13.2919 14.0797 14.4648 15.4138 14.3461 6.8172 7.8838 9.4042 10.5432 6.1098 16.1131 6.6532 5.7925 5.9597 15.6085 16.4666 16.2867 16.7645 5.449 18.0283 4.184 17.9114 4.2926 20.5778 1.6302 19.4316 2.7709 20.7738 1.4308 0.1948 -1.4567 3.6122 -3.6629 3.6753 -3.6348 4.9232 -4.9776 2.3457 -2.2458 -1.2446 1.274 4.1487 -4.1567 3.6122 -3.6252 2.0168 -1.9326 -0.1412 0.1948 2.5625 -2.569 4.9521 -4.9562 3.7676 -3.7684 3.9369 -3.9765 4.9232 -4.9604 2.1608 -2.0972 2.998 -2.9747 1.1914 -1.9326 3.9369 -3.9896 5.559 5.2739 -5.6074 -5.2972 4.4917 -4.4955 0.7981 -0.7209 1.5451 -1.4567 2.1608 -2.1693 2.9699 -2.8784 2.998 -3.0328 -0.7209 -1.1683 1.1914 1.3574 -1.2679 3.5564 -3.5628 3.9581 -3.9625 3.3659 -3.3686 5.3538 -5.356 4.7615 -4.762 6.3907 -6.3927 5.1652 -5.1637 6.8165 -6.8165 6.1996 -6.1978 4.2543 -4.2854 5.5348 -4.7516 2.8782 -1.2472 1.5722 1.1402 -2.3134 -1.3462 5.0804 5.9531 6.0376 5.8545 5.4913 4.6933 -5.1347 -6.0086 -6.0801 -5.8809 -5.506 -4.7134 4.7868 5.0369 4.1966 -4.8009 -5.0351 -4.1902 0.6294 -0.544 2.755 -1.8952 3.1576 3.5608 2.7822 -3.0798 -3.4648 -2.6771 3.1 2.5781 -3.1357 -2.6119 -0.7209 -0.3818 0.0174 0.0426 1.8713 1.7041 0.8434 -1.7869 -1.607 -0.7488 2.1953 -2.2008 2.7497 -2.7525 6.7521 -6.7552 4.7922 -4.7897 7.433 -7.4328 6.4464 -6.4435 8 8 8 8 8 8 8 8 5 6 5 5 5 6 5 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 62 63 66 66 67 67 68 69 70 71 72 73 74 75 62 66 63 67 64 68 65 69 29 30 82 83 58 59 21 22 64 65 68 70 69 71 72 73 74 75 76 77 76 77 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC006000000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B3C81408A80135F75C0082812437123008D8A1B874D80A60FEE0D1B197208866B600D8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1R,4S,11R,14R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1R,4S,11R,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-20-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]-2-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(1<I>R</I>,4<I>S</I>,11<I>R</I>,14<I>R</I>,17<I>R</I>,20<I>R</I>,24<I>S</I>)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1R,4S,11R,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1R,4S,11R,14R,17R,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1R,4S,11R,14R,17R,20R,24S)-11,24-diisopropyl-3,6,10,13,16,19,23,26-octaketo-2,4,12,15,17,25-hexamethyl-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C51H64N12O12S2/c1-26(2)40-50(72)74-21-36(58-42(64)34-19-52-30-15-11-13-17-32(30)56-34)44(66)54-29(6)47(69)61(8)39-24-77-25-76-23-38(48(70)62(40)9)60(7)46(68)28(5)55-45(67)37(22-75-51(73)41(27(3)4)63(10)49(39)71)59-43(65)35-20-53-31-16-12-14-18-33(31)57-35/h11-20,26-29,36-41H,21-25H2,1-10H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t28-,29+,36+,37?,38-,39-,40-,41+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IOJNPYVGZNMGHL-BRWUWKCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1100.42080787 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C51H64N12O12S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1101.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(=O)N(C2CSCSCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1C(=O)N([C@H]2CSCSC[C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)C(COC(=O)[C@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 352 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1100.42080787 77 8 7 1 0 0 0 0 1 -1