71449111 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 8 8 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 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 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 24 25 25 25 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 36 36 37 37 37 38 38 39 39 40 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 53 54 54 55 55 56 23 26 27 34 35 13 16 17 18 19 23 26 28 79 27 30 84 29 35 89 33 34 91 40 41 95 14 15 57 18 58 59 19 60 61 20 62 63 21 64 65 66 67 68 69 22 70 71 22 72 73 74 75 24 25 26 76 27 77 78 29 80 81 31 82 32 34 83 38 85 86 36 87 88 35 37 90 39 40 42 92 93 43 44 41 45 94 46 47 48 49 96 50 97 51 98 52 99 54 100 55 101 53 102 53 103 52 104 105 106 56 107 56 108 109 2 2 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 2 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 24 23 25 26 76 3 1 29 10 31 28 82 2 1 30 9 32 34 83 1 1 33 11 37 35 90 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 9.8349 9.8815 6.9459 6.3246 8.53 6.1851 8.1886 10.1921 6.2781 9.5708 7.6138 4.6783 6.8529 7.8314 6.5422 6.4957 5.2066 8.4993 7.2101 5.8279 4.5387 4.8494 8.8564 8.5458 7.5673 9.2136 7.2566 10.86 10.5493 5.9674 11.2171 4.9889 7.9244 6.6353 8.903 4.6783 7.5514 12.1957 3.732 5.2619 3.732 6.8836 12.5063 12.8635 2.866 2.866 5.9051 7.1942 13.4848 13.842 2 2 14.1527 5.2373 6.5263 5.5479 6.2462 8.3578 7.6002 5.9953 6.1597 7.0426 6.8783 4.6802 5.4378 9.0462 8.8818 6.6837 7.4414 6.3542 5.5966 3.9918 4.1562 4.8288 4.2356 8.1317 7.5467 6.9534 10.3847 11.4069 11.2425 10.3567 5.5534 5.6888 10.6908 11.4484 4.9684 4.3751 9.3782 7.3048 8.0279 8.1713 7.0251 5.8819 4.8709 12.0923 12.6709 2.866 2.866 5.7125 7.8008 13.6774 14.2561 1.4631 1.4631 14.7593 4.6306 6.7189 5.1339 1.18 -1.4653 -2.084 -3.9851 -0.7438 3.951 1.718 -0.5149 -1.3397 -2.4159 -2.8283 -5.0564 3.2066 3.4129 2.2561 4.9015 3.7447 2.6686 1.5118 5.6458 4.489 5.4396 0.9737 0.0232 -0.183 -0.7211 -1.1335 -1.2592 -2.2097 -2.2902 -2.954 -2.4965 -1.8778 -3.0346 -1.6716 -3.447 -0.95 -2.7478 -3.7517 -4.2517 -4.7517 -0.2057 -1.7972 -3.4921 -3.2517 -5.2517 -0.4118 0.7448 -1.591 -3.2858 -3.7517 -4.7517 -2.3353 0.3325 1.4891 1.2829 3.0788 3.7405 3.9881 2.5482 1.7682 4.6095 5.3894 3.4171 3.1695 2.3766 3.1565 1.1842 0.9366 5.9734 6.221 4.7811 4.0011 6.0592 5.5269 0.4847 0.4367 -0.0956 0.0745 -1.5512 -0.7713 -2.799 -1.8288 -1.1471 -3.2816 -3.5292 -1.8768 -2.4091 -3.0052 -1.8984 -3.2898 -0.9655 -1.2776 -4.2517 -5.6458 -1.3358 -4.0814 -2.6317 -5.8717 -1.0011 0.8727 -1.0017 -3.7473 -3.4417 -5.0617 -2.2075 0.2046 2.0784 1.7444 8 8 3 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 24 29 30 33 36 36 38 38 39 39 41 42 42 43 44 45 46 47 48 49 50 51 54 55 40 41 23 31 32 37 39 40 43 44 41 45 46 47 48 49 50 51 52 54 55 53 53 52 56 56 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371F07FB8000000000000000000000000000001600000003C78C102000000005801F400001E00100000000D28C19E043CC0F3C99000A8033577540082802031022008D9A1B864980860FAC8D1B1942008609600C8C8071D89C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5S,8S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[4-(1-piperidyl)piperidine-1-carbonyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5S,8S)-2-(1H-indol-3-ylmethyl)-12-[oxo-[4-(1-piperidinyl)-1-piperidinyl]methyl]-5,8-bis(phenylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,5<I>S</I>,8<I>S</I>)-5,8-dibenzyl-2-(1<I>H</I>-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5S,8S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5S,8S)-2-(1H-indol-3-ylmethyl)-5,8-bis(phenylmethyl)-12-(4-piperidin-1-ylpiperidin-1-yl)carbonyl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5S,8S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-piperidinopiperidine-1-carbonyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H53N7O5/c52-40-27-36(44(56)51-22-18-34(19-23-51)50-20-10-3-11-21-50)41(53)46-29-33(24-30-12-4-1-5-13-30)47-42(54)38(25-31-14-6-2-7-15-31)49-43(55)39(48-40)26-32-28-45-37-17-9-8-16-35(32)37/h1-2,4-9,12-17,28,33-34,36,38-39,45H,3,10-11,18-27,29H2,(H,46,53)(H,47,54)(H,48,52)(H,49,55)/t33-,36?,38-,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GLPPYWFTYFOLGJ-DUZVUGCVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 759.41081782 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H53N7O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 759.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2CCN(CC2)C(=O)C3CC(=O)NC(C(=O)NC(C(=O)NC(CNC3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2CCN(CC2)C(=O)C3CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CNC3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 759.41081782 56 4 3 1 0 0 0 0 1 -1