44283311 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 16 16 8 8 8 8 8 8 8 8 8 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 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 3 4 5 6 7 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 31 31 31 32 32 32 33 33 34 34 34 36 36 38 38 38 39 40 40 40 41 41 42 42 42 44 44 44 45 45 46 46 47 47 47 49 49 49 50 50 50 51 51 52 52 52 53 53 54 54 55 55 55 56 56 56 60 60 61 61 62 62 63 63 64 64 65 66 66 66 67 67 67 2 23 32 30 35 37 39 43 48 57 66 58 59 30 31 81 33 39 88 35 38 89 37 47 49 40 43 98 41 48 101 58 123 124 59 125 126 60 68 68 132 133 68 134 135 24 25 29 26 69 70 27 71 72 28 73 74 28 75 76 77 78 30 79 80 34 35 82 33 83 84 37 85 36 86 87 45 46 42 43 90 41 44 48 91 50 92 51 93 94 55 56 95 53 96 54 97 52 99 100 58 102 103 59 104 105 61 62 60 106 107 57 114 57 115 108 109 110 111 112 113 116 117 63 118 64 119 65 120 65 121 122 67 127 128 129 130 131 1 1 1 2 2 2 2 2 2 1 1 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 31 12 34 35 82 1 1 33 13 32 37 85 3 1 38 14 43 42 90 2 1 40 16 44 48 91 1 1 41 17 39 50 92 1 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 11.5263 11.5263 8.9282 5.4641 11.5263 10.6603 4.5981 7.1962 3.732 14.1244 10.6603 8.0622 9.7942 6.3301 12.3923 6.3301 8.0622 14.9904 9.7942 14.1244 14.9904 13.2583 10.6603 11.5263 9.7942 11.5263 9.7942 10.6603 9.7942 8.9282 7.1962 10.6603 10.6603 7.1962 6.3301 6.3301 11.5263 5.4641 9.7942 6.3301 8.9282 4.5981 5.4641 5.4641 6.3301 5.4641 12.3923 7.1962 13.2583 8.9282 3.732 13.2583 5.4641 4.5981 5.4641 4.5981 4.5981 14.1244 9.7942 13.2583 3.732 2.866 2.866 2 2 3.732 2.866 14.1244 12.1369 11.7383 9.5822 9.1836 11.7383 12.1369 9.1836 9.5822 10.2617 11.0588 10.1928 9.3957 8.0622 7.7331 10.0497 10.4482 10.6603 7.4082 7.8067 9.2573 6.8671 5.4641 6.8671 8.3913 4.1996 4.9966 5.4641 6.8671 5.4641 6.8671 11.7817 12.1803 8.0622 13.6569 12.8598 8.7162 8.3176 13.8689 13.4704 6.0841 5.4641 4.8441 4.2881 4.0611 4.9081 5.4641 4.0611 12.6477 13.0463 4.269 2.866 2.866 1.4631 1.4631 15.5273 14.9904 10.3312 9.2573 3.9441 4.3426 2.556 2.3291 3.176 14.9904 15.5273 13.2583 12.7214 -1.155 -0.155 -2.655 -1.655 2.845 3.345 1.845 4.345 -4.655 0.345 4.345 -1.155 1.845 -0.155 1.345 1.845 2.845 1.845 5.845 -1.655 -3.155 -3.155 -1.655 -2.155 -2.155 -3.155 -3.155 -3.655 -1.155 -1.655 -1.655 0.345 1.345 -2.655 -1.155 -3.155 1.845 0.345 2.845 2.845 3.345 -0.155 1.345 3.345 -4.155 -2.655 0.345 3.345 1.845 4.345 0.345 -0.155 -4.655 -3.155 4.345 2.845 -4.155 1.345 4.845 -1.155 1.345 -0.155 1.845 0.345 1.345 -5.655 -6.155 -2.655 -2.2627 -1.5724 -1.5724 -2.2627 -3.7376 -3.0473 -3.0473 -3.7376 -4.13 -4.13 -0.6801 -0.6801 -0.535 -1.965 0.4527 -0.2376 1.965 -3.2376 -2.5473 1.535 0.155 -0.275 3.155 3.655 -0.6299 -0.6299 2.725 -4.465 -2.035 1.535 0.4527 -0.2376 2.225 2.32 2.32 4.9276 4.2373 -0.2627 0.4276 4.345 4.965 4.345 3.3819 2.535 2.3081 -5.275 -2.845 -1.0473 -1.7376 1.655 -0.775 2.465 0.035 1.655 1.535 2.465 6.155 6.155 -6.2376 -5.5473 -5.6181 -6.465 -6.6919 -3.775 -2.845 -3.775 -2.845 5 3 8 8 6 5 6 8 8 8 8 8 8 8 8 8 8 31 33 36 36 38 40 41 45 46 51 51 53 54 61 62 63 64 34 37 45 46 42 44 50 53 54 61 62 57 57 63 64 65 65 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC006000000000000000000000000000000000003060C0000000000000014000001E04100000000D2CE5D806B30683C00400A802215234000208012020000888818E08880C663A84F13B963820A4D61188A8079DC8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (13R,16S,19R,22S)-N,13-bis(2-amino-2-oxo-ethyl)-19-benzyl-22-[(4-ethoxyphenyl)methyl]-N-(3-guanidinopropyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (13R,16S,19R,22S)-N,13-bis(2-amino-2-oxoethyl)-N-[3-(diaminomethylideneamino)propyl]-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-19-(phenylmethyl)-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (13<I>R</I>,16<I>S</I>,19<I>R</I>,22<I>S</I>)-<I>N</I>,13-bis(2-amino-2-oxoethyl)-19-benzyl-<I>N</I>-[3-(diaminomethylideneamino)propyl]-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (13R,16S,19R,22S)-N,13-bis(2-amino-2-oxoethyl)-19-benzyl-N-[3-(diaminomethylideneamino)propyl]-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (13R,16S,19R,22S)-N,13-bis(2-azanyl-2-oxidanylidene-ethyl)-N-[3-[bis(azanyl)methylideneamino]propyl]-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentakis(oxidanylidene)-19-(phenylmethyl)-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (13R,16S,19R,22S)-N,13-bis(2-amino-2-keto-ethyl)-19-benzyl-22-(4-ethoxybenzyl)-N-(3-guanidinopropyl)-16-isopropyl-12,15,18,21,24-pentaketo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H67N11O9S2/c1-4-66-31-16-14-30(15-17-31)23-32-40(61)53-33(22-29-12-7-5-8-13-29)42(63)56-39(28(2)3)43(64)54-34(24-36(47)58)41(62)55-35(44(65)57(26-37(48)59)21-11-20-51-45(49)50)27-67-68-46(25-38(60)52-32)18-9-6-10-19-46/h5,7-8,12-17,28,32-35,39H,4,6,9-11,18-27H2,1-3H3,(H2,47,58)(H2,48,59)(H,52,60)(H,53,61)(H,54,64)(H,55,62)(H,56,63)(H4,49,50,51)/t32-,33+,34+,35?,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DQGXQRAYYJEJBY-AWJFCFCHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 981.45646510 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H67N11O9S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 982.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N(CCCN=C(N)N)CC(=O)N)CC(=O)N)C(C)C)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC(CSSC3(CCCCC3)CC(=O)N2)C(=O)N(CCCN=C(N)N)CC(=O)N)CC(=O)N)C(C)C)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 376 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 981.45646510 68 5 4 1 0 0 0 0 1 -1