68649 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 16 16 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 35 36 36 37 37 37 38 38 39 39 39 40 42 42 42 43 43 44 44 44 44 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3 1 46 21 53 51 93 2 1 54 22 59 55 109 2 1 61 24 60 63 121 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 9.2966 10.1627 4.7306 5.8326 5.8326 2.7091 10.1627 6.6986 13.6268 4.9665 12.7608 8.4306 4.2839 17.0909 6.6986 4.1954 7.5646 7.5646 11.8947 3.868 9.2966 11.8947 6.7212 10.1627 4.1005 6.6986 2.5896 7.8802 8.4154 5.8896 6.1986 7.1986 7.5076 4.9385 6.6986 7.5646 4.4033 8.4306 5.3543 6.6986 3.6601 5.5622 6.6986 10.6867 11.0287 8.4306 9.7019 5.8326 10.1627 6.5133 7.5646 11.3295 8.4306 12.7608 12.7608 9.3598 7.5646 3.1249 13.6268 11.0287 11.0287 4.9665 11.8947 14.4928 7.5646 3.3328 7.6723 15.3588 14.4928 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 8.1015 5.4406 5.9739 5.476 4.9426 6.6986 11.2973 11.5036 8.9676 9.0913 9.7019 8.1015 5.434 6.2311 6.5996 7.1329 11.8947 9.2966 4.4577 11.8044 11.728 10.8545 8.6427 9.0412 12.7608 9.9425 9.1478 8.7772 7.3526 6.954 14.0253 13.2282 2.55 2.7963 11.6393 11.2408 11.0287 11.5847 9.6257 10.1627 3.5636 4.1005 15.3588 13.9559 6.6986 6.1616 16.7618 15.3588 2.7186 2 8.4698 7.4194 9.0051 8.2865 17.6278 0.0619 0.5619 0.8625 0.0619 -0.9381 3.8481 -5.4381 -4.4381 -4.4381 -1.4381 -0.9381 -7.4381 7.0915 -4.4381 1.5619 2.5098 -0.9381 -2.9381 -4.4381 5.1352 -3.9381 -2.4381 6.0623 -1.4381 -2.9381 -7.4381 7.4516 7.3494 5.7022 2.1497 3.1008 3.1008 2.1497 1.8407 0.5619 0.0619 3.488 0.5619 3.797 -1.4381 4.1571 4.7751 -2.4381 -2.9984 -3.9381 -4.4381 -2.8248 -2.9381 -4.4381 5.0841 -3.9381 -2.2324 -5.4381 -2.9381 -3.9381 -1.8851 -5.9381 5.8044 -2.4381 0.0619 -0.9381 -2.4381 -1.4381 -2.9381 -6.9381 6.7825 6.3713 -2.4381 -3.9381 -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 -1.2481 3.183 3.7753 5.3891 4.7968 -3.0581 -3.1061 -3.5396 -4.7481 -2.9324 -3.4448 -2.6281 -3.413 -3.413 4.4702 5.0625 -5.0581 -3.3181 5.3268 -2.6309 -1.7574 -1.8338 -6.0207 -5.3304 -2.3181 -1.673 -1.3025 -2.0971 -5.3555 -6.0458 -1.9631 -1.9632 6.0366 5.2786 -0.0458 0.6445 -1.5581 -2.975 -1.1281 -2.0581 -2.6281 -3.5581 -1.8181 -4.2481 -8.0581 -7.1281 -2.6281 -5.0581 8.0581 7.26 7.541 7.7643 5.8938 5.0957 -4.1281 3 6 6 5 6 3 5 5 5 8 8 8 8 8 8 30 36 37 43 44 45 46 54 61 64 64 68 69 70 71 34 35 16 48 52 49 53 59 24 68 69 70 71 72 72 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1990 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00600000000000000000000000000160000000300000000000000000010000001E04100800000D2CC5D804B30683C00200A802215234000200012020000888818E088808663A82D13394700024D6118898079DCBA08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4<I>R</I>,7<I>S</I>,10<I>S</I>,16<I>S</I>,19<I>R</I>)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2<I>S</I>)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-<I>N</I>-[(2<I>S</I>)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24-,25-,26-,27-,28-,29-,30?,34?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXDZADMCOWPSOC-ICBIOJHSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1049.45350498 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H67N15O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1050.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 515 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1049.45350498 72 9 7 2 0 0 0 0 1 -1