5956 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 16 16 8 8 8 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 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 28 29 29 29 30 30 32 33 33 34 34 34 35 35 36 36 36 37 37 37 39 40 40 41 41 41 42 42 42 43 43 44 44 44 46 46 46 47 47 47 48 48 48 50 50 50 51 51 53 53 53 54 54 54 55 55 55 59 59 59 60 60 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 70 70 71 71 72 2 35 48 31 32 38 39 45 49 52 56 57 58 61 27 30 32 31 34 81 33 39 87 38 46 93 40 45 96 44 52 107 43 109 110 50 57 116 53 58 119 49 120 121 51 122 123 56 124 125 61 130 131 28 31 73 29 74 75 30 76 77 78 79 33 35 80 36 38 82 83 84 37 85 86 41 88 89 40 42 90 43 91 92 49 94 95 97 98 45 47 99 56 100 101 54 102 103 51 104 105 52 55 106 58 108 57 59 111 61 112 113 60 114 115 62 117 118 63 64 65 66 67 126 68 127 70 128 71 129 69 132 69 133 134 72 135 72 136 137 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 27 14 28 31 73 3 1 33 16 32 35 80 3 1 34 15 36 38 82 3 1 40 18 39 42 90 3 1 44 19 45 47 99 3 1 50 21 52 55 106 3 1 51 24 48 58 108 3 1 53 22 57 59 111 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 9.2966 10.1627 4.7306 5.8326 2.7091 5.8326 6.6986 4.9665 10.1627 4.2839 13.6268 12.2367 8.4306 6.6986 4.1954 7.5646 3.868 7.5646 9.2966 7.6723 11.8947 11.8947 4.1005 10.1627 2.5896 6.6986 5.8896 6.1986 7.1986 7.5076 4.9385 6.6986 7.5646 4.4033 8.4306 5.3543 5.5622 3.6601 6.6986 6.6986 6.5133 5.8326 6.7212 8.4306 7.5646 3.1249 8.4306 11.0287 4.9665 11.0287 11.0287 10.1627 12.7608 7.5646 10.6867 3.3328 12.7608 11.8947 13.6268 11.3295 7.5646 14.4928 12.3143 10.9874 15.3588 14.4928 12.9571 11.6302 12.615 16.2249 15.3588 16.2249 5.7926 6.2634 5.5921 7.805 7.1338 7.8176 8.074 7.0277 3.6057 3.8136 8.8292 8.0321 5.4406 5.9739 8.1015 5.476 4.9426 6.6986 6.5996 7.1329 4.4577 5.434 6.2311 8.1015 6.6349 6.1016 8.9676 2.55 2.7963 8.6427 9.0412 11.6393 11.2408 11.5036 9.2966 11.0287 7.8012 8.133 12.7608 7.3526 6.954 10.2882 10.1497 11.8947 14.0253 13.2282 11.5847 3.5636 4.1005 9.6257 10.1627 2.7186 2 12.5263 10.3769 15.3588 13.9559 6.6986 6.1616 13.5676 11.4182 13.0136 16.7618 15.3588 16.7618 0.0619 0.5619 0.8625 0.0619 3.8481 -0.9381 -4.4381 -1.4381 -5.4381 7.0915 -4.4381 -0.4984 -7.4381 1.5619 2.5098 -0.9381 5.1352 -2.9381 -3.9381 6.3713 -4.4381 -2.4381 -2.9381 -1.4381 7.4516 -7.4381 2.1497 3.1008 3.1008 2.1497 1.8407 0.5619 0.0619 3.488 0.5619 3.797 4.7751 4.1571 -1.4381 -2.4381 5.0841 -2.9381 6.0623 -4.4381 -3.9381 5.8044 -5.4381 0.0619 -2.4381 -3.9381 -0.9381 -4.4381 -2.9381 -5.9381 -2.9984 6.7825 -3.9381 -1.4381 -2.4381 -2.2324 -6.9381 -2.9381 -2.406 -1.2927 -2.4381 -3.9381 -1.64 -0.5266 -0.7003 -2.9381 -4.4381 -3.9381 1.5373 3.7174 3.2296 3.2296 3.7174 1.6128 2.4019 -0.2481 2.3182 3.2964 1.0368 1.0369 3.183 3.7753 -1.2481 5.3891 4.7968 -3.0581 4.4702 5.0625 5.3268 -3.413 -3.413 -2.6281 6.6762 6.0839 -4.7481 6.0366 5.2786 -6.0207 -5.3304 -0.0458 0.6445 -3.5396 -3.3181 -1.5581 6.9778 5.9564 -2.3181 -5.3555 -6.0458 -2.5234 -3.3084 -5.0581 -1.9631 -1.9632 -2.975 -2.6281 -3.5581 -1.1281 -2.0581 8.0581 7.26 -2.9886 -1.185 -1.8181 -4.2481 -8.0581 -7.1281 -1.7476 0.056 -0.2253 -2.6281 -5.0581 -4.2481 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 27 33 34 40 44 50 51 53 60 60 62 62 63 64 65 66 67 68 70 71 31 32 36 42 47 55 24 59 63 64 65 66 67 68 70 71 69 69 72 72 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00600000000000000000000000000160000000306000000000000000014000001E04100000000C28C5D804B00083C0000088022152100002000020000008888188008808603A80D1319420002096008888071D8B808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-6,9,12,15,18-pentaoxo-13,16-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-6,9,12,15,18-pentakis(oxidanylidene)-13,16-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13,16-dibenzyl-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[5-amino-1-[(2-amino-2-keto-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SFKQVVDKFKYTNA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1039.43679229 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H65N13O11S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1040.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1039.43679229 72 8 0 8 0 0 0 0 1 -1