44283513 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 16 16 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 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 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 31 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 41 41 41 42 42 42 43 43 43 45 46 46 47 47 47 48 48 49 49 49 50 50 50 51 51 51 53 53 53 54 54 54 55 55 55 58 58 59 59 60 60 62 62 63 63 63 64 64 64 65 65 66 66 68 68 69 69 70 70 71 71 73 74 74 74 75 75 75 2 25 38 32 39 40 44 45 52 56 57 67 74 61 33 35 39 32 41 98 37 45 100 40 43 103 44 49 108 46 56 115 50 57 119 52 130 131 60 72 61 136 137 72 143 144 72 145 146 26 27 31 28 76 77 29 78 79 30 80 81 30 82 83 84 85 32 86 87 34 40 88 36 89 90 36 91 92 93 94 38 39 95 96 97 42 44 99 48 101 102 47 52 104 46 53 105 51 106 107 58 59 55 57 109 54 56 110 60 111 112 61 113 114 63 64 116 62 117 118 65 120 66 121 122 123 68 69 124 125 126 127 128 129 67 132 67 133 70 134 71 135 73 138 73 139 140 75 141 142 147 148 149 1 1 1 2 2 2 2 2 2 2 2 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 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 2 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 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 33 13 34 40 88 1 1 37 15 38 39 95 3 1 41 14 44 42 99 2 1 43 16 52 47 104 2 1 46 18 45 53 105 1 1 49 17 57 55 109 2 1 50 19 54 56 110 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 11.5263 11.5263 8.9282 11.5263 12.7706 5.4641 10.6603 16.3669 7.1962 4.5981 3.732 10.6603 12.3923 8.0622 9.7942 14.4648 6.3301 8.0622 6.3301 16.9022 16.2784 9.7942 16.8137 15.1195 10.6603 11.5263 9.7942 11.5263 9.7942 10.6603 9.7942 8.9282 13.3059 13.975 12.4968 13.475 10.6603 10.6603 11.5263 13.5138 7.1962 7.1962 15.208 6.3301 9.7942 8.9282 15.0001 6.3301 5.4641 6.3301 15.7432 16.159 8.9282 5.4641 4.5981 7.1962 5.4641 6.3301 5.4641 15.5353 9.7942 3.732 5.4641 4.5981 5.4641 4.5981 4.5981 3.732 2.866 2.866 2 16.0705 2 3.732 2.866 12.1369 11.7383 9.5822 9.1836 11.7383 12.1369 9.1836 9.5822 10.2617 11.0588 10.1928 9.3957 12.824 14.4766 14.3898 11.8768 12.432 13.2834 14.0414 10.6603 10.0497 10.4482 8.0622 7.7331 9.2573 7.4082 7.8067 14.5937 14.6183 8.3913 14.4252 14.6715 6.8671 5.4641 6.8671 16.3181 16.0717 8.7162 8.3176 8.0622 5.4641 4.1996 4.9966 6.8671 6.8671 5.4641 14.9604 15.2067 6.0841 5.4641 4.8441 4.2881 4.0611 4.9081 17.4918 16.7733 5.4641 4.0611 4.269 2.866 10.3312 9.2573 2.866 1.4631 1.4631 3.9441 4.3426 16.6848 17.4033 14.9906 14.6587 2.556 2.3291 3.176 -1.155 -0.155 -2.655 2.845 3.399 -1.655 3.345 3.6569 4.345 1.845 -4.655 4.345 1.345 -1.155 1.845 3.0389 -0.155 2.845 1.845 2.0097 -0.9248 5.845 -2.5721 -2.212 -1.655 -2.155 -2.155 -3.155 -3.155 -3.655 -1.155 -1.655 1.7517 1.0086 0.3505 0.1426 1.345 0.345 1.845 2.7299 -1.655 -2.655 2.3698 -1.155 2.845 3.345 1.3916 -3.155 0.345 2.845 0.7225 2.6788 4.345 3.345 -0.155 3.345 1.345 -4.155 -2.655 -0.2557 4.845 0.345 4.345 2.845 -4.655 -3.155 -4.155 1.345 -0.155 1.845 0.345 -1.9029 1.345 -5.655 -6.155 -2.2627 -1.5724 -1.5724 -2.2627 -3.7376 -3.0473 -3.0473 -3.7376 -4.13 -4.13 -0.6801 -0.6801 2.1419 0.6442 1.4693 0.3505 -0.2661 -0.4471 -0.1096 1.965 0.4527 -0.2376 -0.535 -1.965 1.535 -3.2376 -2.5473 3.6454 2.1782 3.655 1.6239 0.8658 0.155 -0.275 3.155 0.4902 1.2483 4.9276 4.2373 2.225 2.725 -0.6299 -0.6299 1.535 -4.465 -2.035 -0.0234 -0.7814 4.345 4.965 4.345 3.3819 2.535 2.3081 2.2012 1.4032 -5.275 -2.845 1.655 -0.775 6.155 6.155 2.465 0.035 1.655 -6.2376 -5.5473 -3.1785 -2.3805 -2.8184 -1.7971 -5.6181 -6.465 -6.6919 6 3 6 5 6 8 8 6 5 8 8 8 8 8 8 8 8 8 8 33 37 41 43 46 48 48 49 50 58 59 62 62 65 66 68 69 70 71 40 39 42 16 53 58 59 55 54 65 66 68 69 67 67 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 2010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 00000371F07FFC006000000000000000000000000001600000003060C0000000000000014000001E04100000000D2CE5D806B30683C00400A802215234000208012020000888818E08880C663A84F13B963820A4D61188A8079DC9A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[(13R,16S,19R,22R)-13-(2-amino-2-oxo-ethyl)-19-benzyl-22-[(4-ethoxyphenyl)methyl]-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-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-[[(13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-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]pentacosan-10-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-[(13<I>R</I>,16<I>S</I>,19<I>R</I>,22<I>R</I>)-13-(2-amino-2-oxoethyl)-19-benzyl-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-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-[(13R,16S,19R,22R)-13-(2-amino-2-oxoethyl)-19-benzyl-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-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-[[(13R,16S,19R,22R)-13-(2-azanyl-2-oxidanylidene-ethyl)-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]pentacosan-10-yl]carbonyl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[(13R,16S,19R,22R)-13-(2-amino-2-keto-ethyl)-19-benzyl-22-(4-ethoxybenzyl)-16-isopropyl-12,15,18,21,24-pentaketo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-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/C51H74N12O10S2/c1-4-73-33-19-17-32(18-20-33)26-35-44(67)59-36(25-31-13-7-5-8-14-31)46(69)62-42(30(2)3)48(71)60-37(27-40(52)64)45(68)61-38(29-74-75-51(28-41(65)57-35)21-9-6-10-22-51)49(72)63-24-12-16-39(63)47(70)58-34(43(53)66)15-11-23-56-50(54)55/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,52,64)(H2,53,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,54,55,56)/t34-,35-,36-,37-,38?,39+,42+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DRLYXDZRLDZVIS-WWFILEIPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1078.50922895 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H74N12O10S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1079.3 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(CSSC3(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(CSSC3(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 2021.05.07 405 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1078.50922895 75 7 6 1 0 0 0 0 1 -1