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28 28 29 29 29 30 30 31 31 31 32 32 32 34 34 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 41 42 45 45 46 46 47 47 47 48 48 48 49 49 49 50 50 51 51 52 52 52 53 53 53 55 55 55 58 58 58 60 60 60 61 61 62 62 64 64 65 65 65 66 66 66 67 67 68 68 69 69 70 70 71 71 72 72 72 73 75 75 75 33 35 42 43 44 54 56 57 59 63 72 33 37 95 35 36 38 34 42 97 43 48 108 44 49 109 45 54 114 53 56 122 57 136 137 59 138 139 67 74 74 150 151 74 152 153 24 25 26 29 27 76 77 28 78 79 31 80 81 30 82 83 30 84 85 33 86 87 88 89 32 90 91 34 92 93 35 94 39 43 96 41 44 98 40 99 100 40 101 102 103 104 46 105 106 45 47 107 50 51 57 110 111 52 59 112 55 56 113 61 115 62 116 60 117 118 54 58 119 64 120 121 65 66 123 67 124 125 63 126 63 127 68 69 128 129 130 131 132 133 134 135 70 140 71 141 73 142 73 143 75 144 145 146 147 148 149 2 2 2 2 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 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 2 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 34 13 32 35 94 3 1 36 12 39 43 96 1 1 37 11 41 44 98 1 1 45 16 42 47 107 1 1 48 14 59 52 112 2 1 49 15 56 55 113 2 1 53 17 58 54 119 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 8.9282 11.5263 10.6603 12.7706 5.4641 7.1962 4.5981 10.6603 16.3669 3.732 8.0622 12.3923 9.7942 14.4648 6.3301 8.0622 6.3301 9.7942 16.9022 16.2784 16.8137 15.1195 10.6603 11.5263 9.7942 11.5263 11.5263 9.7942 9.7942 10.6603 11.5263 10.6603 8.9282 10.6603 11.5263 13.3059 7.1962 12.4968 13.975 13.475 7.1962 9.7942 13.5138 6.3301 8.9282 6.3301 8.9282 15.208 5.4641 6.3301 5.4641 15.0001 6.3301 7.1962 4.5981 5.4641 9.7942 5.4641 16.159 15.7432 5.4641 4.5981 4.5981 3.732 5.4641 4.5981 15.5353 3.732 2.866 2.866 2 3.732 2 16.0705 2.866 12.1369 11.7383 9.5822 9.1836 11.7383 12.1369 11.7383 12.1369 9.1836 9.5822 10.1928 9.3957 10.2617 11.0588 12.1369 11.7383 10.0497 10.4482 10.6603 8.0622 12.824 9.2573 7.7331 11.8768 12.432 14.4766 14.3898 13.2834 14.0414 7.4082 7.8067 8.3913 14.5937 6.8671 8.7162 8.3176 14.6183 5.4641 8.0622 6.8671 5.4641 14.4252 14.6715 6.8671 4.1996 4.9966 6.8671 5.4641 16.3181 16.0717 5.4641 4.0611 6.0841 5.4641 4.8441 4.2881 4.0611 4.9081 14.9604 15.2067 10.3312 9.2573 17.4918 16.7733 4.269 2.866 2.866 1.4631 3.9441 4.3426 1.4631 2.556 2.3291 3.176 16.6848 17.4033 14.9906 14.6587 -2.655 2.845 3.345 3.399 -1.655 4.345 1.845 4.345 3.6569 -4.655 -1.155 1.345 1.845 3.0389 -0.155 2.845 1.845 5.845 2.0097 -0.9248 -2.5721 -2.212 -1.655 -2.155 -2.155 -1.155 -3.155 -3.155 -1.155 -3.655 -0.155 0.345 -1.655 1.345 1.845 1.7517 -1.655 0.3505 1.0086 0.1426 -2.655 2.845 2.7299 -1.155 3.345 -3.155 4.345 2.3698 0.345 -4.155 -2.655 1.3916 2.845 3.345 -0.155 1.345 4.845 3.345 2.6788 0.7225 -4.655 -3.155 -4.155 0.345 4.345 2.845 -0.2557 1.345 -0.155 1.845 0.345 -5.655 1.345 -1.9029 -6.155 -2.2627 -1.5724 -1.5724 -2.2627 -1.7376 -1.0473 -3.7376 -3.0473 -3.0473 -3.7376 -0.6801 -0.6801 -4.13 -4.13 -0.2627 0.4276 0.4527 -0.2376 1.965 -0.535 2.1419 1.535 -1.965 0.3505 -0.2661 0.6442 1.4693 -0.4471 -0.1096 -3.2376 -2.5473 3.655 3.6454 0.155 4.9276 4.2373 2.1782 -0.275 2.225 -4.465 -2.035 1.6239 0.8658 3.155 -0.6299 -0.6299 1.535 2.725 0.4902 1.2483 -5.275 -2.845 4.345 4.965 4.345 3.3819 2.535 2.3081 -0.0234 -0.7814 6.155 6.155 2.2012 1.4032 1.655 -0.775 2.465 0.035 -6.2376 -5.5473 1.655 -5.6181 -6.465 -6.6919 -3.1785 -2.3805 -2.8184 -1.7971 3 6 5 6 8 8 5 6 8 8 5 8 8 8 8 8 8 8 8 34 36 37 45 46 46 48 49 50 51 53 61 62 64 64 68 69 70 71 35 43 41 47 50 51 14 55 61 62 58 63 63 68 69 70 71 73 73 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C0000000000000014000001E00100000000F2CE19806330683C00400A802215234000208012020000888818E08880C663A84F13B963820A4D61188A8079DC9E08F20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[(10S,13R,16S,19R)-19-(2-amino-2-oxo-ethyl)-13-benzyl-10-[(4-ethoxyphenyl)methyl]-16-isopropyl-8,11,14,17,20-pentaoxo-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]-N-[(1R)-1-carbamoyl-4-guanidino-butyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[(10S,13R,16S,19R)-19-(2-amino-2-oxoethyl)-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-13-(phenylmethyl)-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>R</I>)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10<I>S</I>,13<I>R</I>,16<I>S</I>,19<I>R</I>)-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R)-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2R)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(10S,13R,16S,19R)-19-(2-azanyl-2-oxidanylidene-ethyl)-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentakis(oxidanylidene)-13-(phenylmethyl)-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonyl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[(10S,13R,16S,19R)-19-(2-amino-2-keto-ethyl)-13-benzyl-10-(4-ethoxybenzyl)-16-isopropyl-8,11,14,17,20-pentaketo-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]-N-[(1R)-1-carbamoyl-4-guanidino-butyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C53H78N12O10/c1-4-75-35-21-19-34(20-22-35)29-38-46(69)62-39(28-33-14-7-5-8-15-33)48(71)64-44(32(2)3)50(73)63-40(30-42(54)66)47(70)61-37(16-11-25-53(31-43(67)59-38)23-9-6-10-24-53)51(74)65-27-13-18-41(65)49(72)60-36(45(55)68)17-12-26-58-52(56)57/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,54,66)(H2,55,68)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,73)(H,64,71)(H4,56,57,58)/t36-,37?,38+,39-,40-,41+,44+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUMPOMZMYPMDJG-YWCNQBCHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1042.59638673 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C53H78N12O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1043.3 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(CCCC3(CCCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5 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(CCCC3(CCCCC3)CC(=O)N2)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCN=C(N)N)C(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 355 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1042.59638673 75 7 6 1 0 0 0 0 1 -1