439302 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 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 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 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 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 35 36 36 37 37 37 39 40 40 41 41 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 50 50 50 51 51 51 52 52 52 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 62 62 65 65 66 66 67 67 68 68 2 36 58 31 32 38 39 48 49 53 60 61 63 64 69 135 27 30 32 31 34 78 33 39 85 38 54 98 40 49 99 42 53 102 45 48 103 52 61 122 59 123 124 60 125 126 63 129 130 64 131 132 28 31 70 29 71 72 30 73 74 75 76 33 36 77 35 38 79 37 80 81 82 83 43 44 84 40 47 86 42 46 50 87 48 88 89 90 91 92 93 94 49 51 95 55 96 97 60 100 101 104 105 106 56 107 108 53 57 109 63 110 111 112 113 114 64 115 116 62 117 118 59 119 120 61 121 65 66 67 127 68 128 69 133 69 134 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 27 15 28 31 70 1 1 33 17 36 32 77 2 1 34 16 35 38 79 1 1 40 19 47 39 86 2 1 41 42 50 46 87 2 1 42 20 41 48 88 1 1 45 21 51 49 95 2 1 52 22 57 53 109 2 1 59 23 58 61 121 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 11.6146 12.4806 7.0485 8.1505 6.186 8.1505 12.4806 9.0165 15.9447 7.2845 15.0787 3.1249 10.7486 19.4088 9.0165 6.5133 9.8825 5.027 9.8825 14.2127 11.6146 14.2127 12.4806 6.4184 2.5896 9.0165 8.2075 8.5165 9.5165 9.8255 7.2564 9.0165 9.8825 6.7212 7.6723 10.7486 7.8802 5.9781 9.0165 9.0165 13.0046 13.3466 8.8312 7.137 10.7486 12.0198 8.1505 12.4806 9.8825 13.6474 10.7486 15.0787 15.0787 4.2839 11.6778 9.8825 15.9447 13.3466 13.3466 7.2845 14.2127 16.8107 3.3328 9.8825 17.6768 16.8107 18.5428 17.6768 18.5428 8.1105 8.5813 7.9101 10.123 9.4517 10.1355 10.3919 9.3456 5.9236 6.1316 7.7586 8.2919 11.1471 10.35 8.3409 10.4195 9.0165 12.7926 13.9978 9.0228 9.4209 8.6396 7.5519 6.6763 6.7222 11.2855 11.4092 12.0198 4.8981 10.4195 7.752 8.549 14.2127 11.6146 14.1224 14.0459 13.1725 10.9606 11.3591 15.0787 4.7724 3.9928 12.2604 11.4657 11.0952 9.6705 9.272 16.3432 15.5462 13.9572 13.5587 12.8097 13.9026 11.9437 12.4806 5.8815 6.4184 17.6768 16.2738 2 2.7186 9.0165 8.4796 19.0797 17.6768 19.9457 1.3491 1.8491 2.1497 1.3491 6.4224 0.3491 -4.1509 -3.1509 -3.1509 -0.1509 0.3491 4.5172 -6.1509 -3.1509 2.8491 3.797 0.3491 5.1352 -1.6509 -3.1509 -2.6509 -1.1509 -0.1509 -1.6509 6.1645 -6.1509 3.4369 4.3879 4.3879 3.4369 3.1278 1.8491 1.3491 4.7751 5.0841 1.8491 6.0623 5.4442 -0.1509 -1.1509 -1.7112 -2.6509 6.3713 6.7314 -3.1509 -1.5376 -1.6509 -3.1509 -2.6509 -0.9452 -4.1509 -1.6509 -2.6509 5.8044 -0.5979 -4.6509 -1.1509 1.3491 0.3491 -1.1509 -0.1509 -1.6509 5.4954 -5.6509 -1.1509 -2.6509 -1.6509 -3.1509 -2.6509 2.8245 5.0045 4.5168 4.5168 5.0045 2.8999 3.689 1.0391 3.6054 4.5835 4.4702 5.0625 2.324 2.324 5.6474 0.0391 -1.7709 -1.1286 -2.1046 5.7816 6.5629 6.961 7.1922 7.1463 6.2707 -3.4609 -1.6452 -2.1576 4.5288 -1.3409 -2.1259 -2.1259 -3.7709 -2.0309 -1.3437 -0.4702 -0.5467 -4.7335 -4.0433 -1.0309 6.1861 6.3518 -0.3858 -0.0153 -0.8099 -4.0683 -4.7586 -0.676 -0.676 1.2414 1.9317 0.6591 -1.6878 0.1591 -0.7709 -1.3409 -2.2709 -0.5309 -2.9609 5.9729 6.7709 -6.7709 -5.8409 -1.3409 -3.7709 -2.8409 6 6 6 5 6 5 5 5 5 8 8 8 8 8 8 27 33 34 40 41 42 45 52 59 62 62 65 66 67 68 31 32 16 47 50 88 51 57 23 65 66 67 68 69 69 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1870 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00600000000000000000000000000160000000300000000000000000010000001E04100800000D2CC5D804B20683C002008802215210000200002020000888818E088808663A82D13394700024D6118898079DCBA08E20000000000000004000000000000000000000000000 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)-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]-3-methyl-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)-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]-4-methyl-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-[(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]-4-methyl-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-[(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]-4-methyl-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)-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]-4-methyl-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)-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]-3-methyl-butyl]pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XNOPRXBHLZRZKH-DSZYJQQASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1006.43645793 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C43H66N12O12S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1007.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@H]1C(=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)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)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 2021.10.14 450 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1006.43645793 69 9 9 0 0 0 0 0 1 -1