44582411 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 16 16 8 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 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 2 3 3 4 5 6 7 8 8 9 10 11 12 13 14 14 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 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 33 33 33 34 34 36 36 36 39 39 39 40 40 40 41 42 42 43 43 43 44 45 45 45 46 46 46 47 47 47 48 48 48 50 50 50 51 51 52 52 52 53 53 54 54 54 56 56 56 57 57 57 58 59 59 60 61 61 62 63 64 65 65 66 67 68 68 69 70 70 71 71 72 72 73 74 75 75 76 76 77 77 78 32 34 32 57 38 53 35 37 38 41 49 129 44 49 55 58 60 61 135 63 29 35 43 33 37 45 28 41 48 30 44 50 42 55 117 51 58 127 52 60 128 59 63 133 62 65 64 67 66 72 69 74 32 37 79 31 38 80 34 35 81 39 40 82 83 36 49 84 85 86 46 47 87 88 89 90 91 92 93 42 54 94 95 96 97 51 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 56 113 53 55 114 115 116 118 119 120 121 122 123 124 125 126 59 61 130 62 131 132 64 66 134 67 68 69 70 71 136 137 73 138 73 139 74 75 140 76 77 141 78 142 78 143 144 1 1 1 1 1 1 2 2 2 2 1 1 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 2 1 2 1 2 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 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 28 18 32 37 79 1 1 29 16 31 38 80 1 1 30 19 34 35 81 1 1 32 1 28 2 83 2 1 33 17 36 49 84 1 1 42 20 54 41 94 2 1 51 21 56 44 113 2 1 52 22 55 53 114 2 1 59 23 58 61 130 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 8.2351 6.6969 11.8402 11.6787 6.001 13.1687 6.0563 2.5369 8.767 3.403 9.2305 10.4932 12.2452 7.1426 7.3964 11.7813 5.135 6.7772 10.4424 8.3351 9.2747 10.5893 9.0717 12.8319 11.4694 7.9041 9.8333 6.9407 12.1617 10.1885 13.1406 7.4496 4.269 9.1911 11.0926 4.269 6.001 12.1822 13.8067 13.4536 6.9811 7.5249 12.6206 9.7316 5.135 3.403 5.135 5.7775 3.403 11.4069 9.9855 10.296 11.1818 6.7998 9.3023 10.9501 6.8907 9.5286 8.8179 11.5639 7.8533 11.8573 8.361 11.176 13.1252 8.6149 12.444 14.1439 9.5794 12.7342 14.4571 8.158 13.7475 9.1226 7.4065 9.4025 7.6631 8.6679 6.4054 12.4522 9.8277 12.9466 6.8374 4.269 9.4731 9.2609 4.8059 13.3443 14.2197 14.2692 14.0424 13.6476 12.8647 7.5662 12.9577 13.1409 12.2834 4.515 5.135 5.755 3.713 2.866 3.093 5.445 5.672 4.825 5.7647 5.1576 5.7902 11.5705 12.005 11.2434 10.1429 10.8682 11.2327 10.7981 8.0702 6.3728 6.3503 7.2269 11.1136 11.5481 10.7865 7.499 7.0109 6.2825 8.6767 10.1669 2 8.3772 7.3473 8.1182 9.6698 10.5718 6.5445 14.561 10.0201 12.3066 15.0619 13.9271 6.8104 10.0024 7.2208 8.8276 -0.6233 -0.5838 -4.4184 -0.0188 -0.761 -3.6422 -4.4489 -1.761 1.0052 -3.261 -6.7452 4.1707 -6.083 5.0501 6.0173 -1.554 -2.261 -3.0896 0.5655 -5.4939 2.9397 -6.5911 5.5776 -7.995 -9.4591 7.9518 8.4793 -2.103 -2.4789 -0.4018 -2.275 -1.2422 -1.761 -0.33 -0.829 -0.761 -1.761 -3.4787 -3.0209 -1.3252 -4.0686 -4.9078 -1.0103 1.269 -3.261 -0.261 -0.261 -3.1101 -2.261 0.8293 2.2362 -5.6351 -5.1711 -5.5965 -5.7478 2.5 0.3972 3.9069 4.6104 -6.815 4.3466 -7.7711 6.2811 -8.5031 -8.951 7.2483 -9.6831 -9.1686 7.5121 -10.6835 -10.162 8.919 -10.9246 9.1828 9.6403 10.1861 10.6498 10.9246 -2.4158 -1.9312 0.1024 -2.8639 -1.3404 -2.381 0.2222 -0.946 -1.071 -3.4339 -3.4834 -2.6079 -1.5192 -0.7364 -1.1312 -5.5264 -1.5306 -0.6731 -0.4899 -3.261 -3.881 -3.261 0.2759 0.049 -0.798 -0.798 0.049 0.2759 -2.4903 -3.1229 -3.73 0.2312 0.9928 1.4273 2.8359 -5.8738 -5.789 -4.6841 -6.0545 -5.147 -6.0236 -6.046 1.9019 2.6635 3.098 0.277 1.0054 0.5174 2.7761 -7.045 -2.071 5.0465 3.9884 3.786 5.7412 -8.3643 4.8865 -8.7099 7.0759 -11.1324 -10.2985 -11.518 9.4698 10.3427 11.0842 11.5236 8 8 8 8 8 8 8 8 6 5 6 5 6 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 24 24 25 25 26 26 27 27 28 29 30 32 33 42 51 52 59 62 65 65 66 67 68 70 71 72 72 74 75 76 77 62 65 64 67 66 72 69 74 37 31 19 2 17 54 21 22 23 64 67 68 69 70 71 73 73 74 75 76 77 78 78 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC006000000000000000000000000000000000003C7881000000000000B1FE00001E04100800000D28E5D606BEC8B3C81608A80135F75C0082812437123008D8A1B874D80A70FEE0D1B197608866B600F8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(3S,6R,9S,10R,13S,16R)-6-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methyl-amino]-3-isopropyl-4,11,13-trimethyl-9-methylsulfanyl-2,5,12,15-tetraoxo-16-(quinoxaline-2-carbonylamino)-1-oxa-8-thia-4,11,14-triazacycloheptadecane-10-carbonyl]-methyl-amino]-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[[(3S,6R,9S,10R,13S,16R)-6-[[(2S)-2-[[(2R)-3-hydroxy-1-oxo-2-[[oxo(2-quinoxalinyl)methyl]amino]propyl]amino]-1-oxopropyl]-methylamino]-4,11,13-trimethyl-9-(methylthio)-2,5,12,15-tetraoxo-16-[[oxo(2-quinoxalinyl)methyl]amino]-3-propan-2-yl-1-oxa-8-thia-4,11,14-triazacycloheptadec-10-yl]-oxomethyl]-methylamino]-3-methylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(3<I>S</I>,6<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,16<I>R</I>)-6-[[(2<I>S</I>)-2-[[(2<I>R</I>)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]-4,11,13-trimethyl-9-methylsulfanyl-2,5,12,15-tetraoxo-3-propan-2-yl-16-(quinoxaline-2-carbonylamino)-1-oxa-8-thia-4,11,14-triazacycloheptadecane-10-carbonyl]-methylamino]-3-methylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(3S,6R,9S,10R,13S,16R)-6-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]-4,11,13-trimethyl-9-methylsulfanyl-2,5,12,15-tetraoxo-3-propan-2-yl-16-(quinoxaline-2-carbonylamino)-1-oxa-8-thia-4,11,14-triazacycloheptadecane-10-carbonyl]-methylamino]-3-methylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-methyl-2-[methyl-[[(3S,6R,9S,10R,13S,16R)-4,11,13-trimethyl-6-[methyl-[(2S)-2-[[(2R)-3-oxidanyl-2-(quinoxalin-2-ylcarbonylamino)propanoyl]amino]propanoyl]amino]-9-methylsulfanyl-2,5,12,15-tetrakis(oxidanylidene)-3-propan-2-yl-16-(quinoxalin-2-ylcarbonylamino)-1-oxa-8-thia-4,11,14-triazacycloheptadec-10-yl]carbonyl]amino]butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(3S,6R,9S,10R,13S,16R)-6-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methyl-amino]-3-isopropyl-2,5,12,15-tetraketo-4,11,13-trimethyl-9-(methylthio)-16-(quinoxaline-2-carbonylamino)-1-oxa-8-thia-4,11,14-triazacycloheptadecane-10-carbonyl]-methyl-amino]-3-methyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C51H66N12O13S2/c1-25(2)38(49(73)74)61(8)48(72)40-51(77-11)78-24-37(60(7)45(69)27(5)54-43(67)35(22-64)58-41(65)33-20-52-29-16-12-14-18-31(29)56-33)47(71)62(9)39(26(3)4)50(75)76-23-36(44(68)55-28(6)46(70)63(40)10)59-42(66)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64H,22-24H2,1-11H3,(H,54,67)(H,55,68)(H,58,65)(H,59,66)(H,73,74)/t27-,28-,35+,36+,37-,38-,39-,40+,51-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NATOSAUHEAARIR-VLNMHYLBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1118.43137255 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H66N12O13S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1119.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C(C(SCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)N(C)C(=O)C(C)NC(=O)C(CO)NC(=O)C4=NC5=CC=CC=C5N=C4)SC)C(=O)N(C)C(C(C)C)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C(=O)N([C@@H]([C@H](SC[C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C2=NC3=CC=CC=C3N=C2)C(C)C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C4=NC5=CC=CC=C5N=C4)SC)C(=O)N(C)[C@@H](C(C)C)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1118.43137255 78 9 9 0 0 0 0 0 1 -1