644077 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 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 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 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 30 31 31 31 32 32 32 33 33 35 36 36 37 37 37 38 38 39 39 39 41 41 41 42 43 43 44 44 45 45 45 46 46 46 48 48 48 49 49 49 50 50 50 52 52 52 53 53 55 55 55 56 56 56 57 57 57 61 61 61 63 63 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 73 73 74 74 2 38 50 34 35 40 42 47 51 54 59 58 60 64 75 140 30 33 35 34 37 84 36 42 88 40 48 98 43 47 99 46 54 108 44 62 52 59 115 55 60 118 51 119 120 53 121 122 58 125 126 62 129 130 62 131 132 64 133 134 31 34 76 32 77 78 33 79 80 81 82 36 38 83 39 40 85 86 87 41 89 90 44 91 92 43 45 93 94 95 51 96 97 47 49 100 58 101 102 56 103 104 53 105 106 54 57 107 60 109 59 61 110 64 111 112 63 113 114 65 116 117 66 67 68 69 70 123 71 124 73 127 74 128 72 135 72 136 137 75 138 75 139 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 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 30 15 31 34 76 1 1 36 17 38 35 83 2 1 37 16 39 40 85 1 1 43 19 45 42 93 2 1 46 20 49 47 100 2 1 52 22 57 54 107 2 1 53 25 50 60 109 1 1 55 23 61 59 110 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 9.2966 10.1627 4.7306 5.8326 2.7091 5.8326 6.6986 4.9665 10.1627 13.6268 4.2839 12.2367 8.4306 17.0909 6.6986 4.1954 7.5646 3.868 7.5646 9.2966 6.7212 11.8947 11.8947 4.1005 10.1627 2.5896 7.8802 8.4154 6.6986 5.8896 6.1986 7.1986 7.5076 4.9385 6.6986 7.5646 4.4033 8.4306 5.3543 3.6601 5.5622 6.6986 6.6986 6.5133 5.8326 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 7.6723 11.3295 7.5646 14.4928 10.9874 12.3143 15.3588 14.4928 11.6302 12.9571 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 8.1015 5.4406 5.9739 5.476 4.9426 6.6986 6.5996 7.1329 5.434 6.2311 4.4577 8.1015 8.9676 2.55 2.7963 8.6427 9.0412 11.6393 11.2408 11.5036 9.2966 11.0287 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 10.3769 12.5263 2.7186 2 15.3588 13.9559 8.4698 7.4194 9.0051 8.2865 6.6986 6.1616 11.4182 13.5676 13.0136 16.7618 15.3588 17.6278 0.0619 0.5619 0.8625 0.0619 3.8481 -0.9381 -4.4381 -1.4381 -5.4381 -4.4381 7.0915 -0.4984 -7.4381 -4.4381 1.5619 2.5098 -0.9381 5.1352 -2.9381 -3.9381 6.0623 -4.4381 -2.4381 -2.9381 -1.4381 7.4516 7.3494 5.7022 -7.4381 2.1497 3.1008 3.1008 2.1497 1.8407 0.5619 0.0619 3.488 0.5619 3.797 4.1571 4.7751 -1.4381 -2.4381 5.0841 -2.9381 -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 6.3713 -2.2324 -6.9381 -2.9381 -1.2927 -2.406 -2.4381 -3.9381 -0.5266 -1.64 -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 -1.2481 3.183 3.7753 5.3891 4.7968 -3.0581 4.4702 5.0625 -3.413 -3.413 5.3268 -2.6281 -4.7481 6.0366 5.2786 -6.0207 -5.3304 -0.0458 0.6445 -3.5396 -3.3181 -1.5581 -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 -1.185 -2.9886 8.0581 7.26 -1.8181 -4.2481 7.541 7.7643 5.8938 5.0957 -8.0581 -7.1281 0.056 -1.7476 -0.2253 -2.6281 -5.0581 -4.1281 6 6 6 5 5 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 30 36 37 43 46 52 53 55 63 63 65 65 66 67 68 69 70 71 73 74 34 35 16 45 49 57 25 61 66 67 68 69 70 71 73 74 72 72 75 75 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 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 00000371F07FFC00600000000000000000000000000160000000306000000000000000014000001E04100800000C2CC5D804B10683C00200A802215234000200012020000888818E088808663A82D13394700024D6118898079DCBA08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-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 2021.10.14 (2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-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 2021.10.14 (2<I>S</I>)-1-[(4<I>R</I>,7<I>S</I>,10<I>S</I>,13<I>S</I>,16<I>S</I>,19<I>R</I>)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-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 2021.10.14 (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-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 2021.10.14 (2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-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 2021.10.14 (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-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 2021.10.14 InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KBZOIRJILGZLEJ-LGYYRGKSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1083.43785492 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H65N15O12S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1084.2 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=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 515 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1083.43785492 75 8 8 0 0 0 0 0 1 -1