71470613 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 7 8 8 9 10 10 11 12 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 30 31 31 31 33 33 33 34 34 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1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 25 14 26 32 81 1 1 27 15 34 36 84 1 1 28 16 31 40 85 1 1 30 17 33 35 88 1 1 43 18 50 54 101 1 1 55 23 67 51 113 2 1 76 24 77 79 138 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 13.8626 11.1305 14.3312 11.5991 8.3985 8.8671 6.6664 18.6613 6.135 2.5369 3.403 2.5369 4.269 12.1305 16.0632 13.3312 9.3985 10.5991 10.0242 12.7054 16.4606 7.8671 6.6664 5.135 12.9965 12.9965 15.1972 12.4651 13.8626 10.2645 12.4651 13.8626 10.2645 15.1972 11.1305 14.3312 14.7286 11.5991 11.1305 11.5991 11.4961 11.2336 9.7331 16.0632 15.5946 10.5176 10.6913 12.2121 12.0383 9.7331 8.3985 12.1639 10.5657 8.8671 7.5324 16.9292 16.0632 10.2069 12.5227 8.8671 11.8532 10.8747 10.8764 11.8549 17.7953 16.9292 7.5324 17.7953 8.001 8.8671 7.001 7.135 8.001 6.135 7.135 4.269 4.269 3.403 3.403 3.403 12.4596 12.7845 12.386 15.1972 13.0021 14.2611 13.464 10.2645 12.6772 13.0757 12.6675 9.6539 10.0524 16.6001 14.9851 14.5866 14.3301 15.1271 13.8681 9.9354 10.27 15.9931 15.1961 11.136 10.5635 12.1662 10.3437 9.9451 9.4079 13.3218 12.7706 9.9591 7.5324 16.9292 15.5263 9.6002 13.1294 12.2673 16.9976 16.4606 10.6821 10.4623 12.0475 18.3322 16.9292 8.143 7.7445 8.404 8.001 9.404 6.6025 7.3996 6.6664 7.2034 6.5981 8.001 6.5981 4.8059 5.672 6.1295 18.6613 4.8796 4.481 2.7924 3.1909 2 2.5369 -4.3651 -1.8651 2.6349 5.1349 -4.3651 2.6349 -1.3651 7.1349 5.1349 4.1349 2.6349 7.1349 7.1349 -3.3651 3.6349 4.1349 -2.8651 3.6349 1.803 -5.197 -1.8651 4.1349 -3.3651 3.6349 -2.8651 -1.8651 4.1349 3.6349 -1.3651 -3.3651 2.6349 -3.3651 -4.3651 5.1349 -2.8651 3.6349 -1.8651 2.1349 -4.8651 4.1349 1.1462 -5.8538 4.1349 5.6349 -1.3651 0.9399 2.54 -6.0601 -4.46 5.1349 -3.3651 0.4019 -6.5981 3.6349 -2.8651 5.1349 6.6349 -0.0106 -7.0106 5.6349 -0.5487 -0.7549 -7.5487 -7.7549 5.6349 7.1349 -1.8651 6.6349 5.1349 6.6349 3.6349 5.6349 7.1349 4.1349 6.6349 4.1349 5.1349 5.6349 3.6349 6.6349 -2.5551 -1.2825 -1.9728 3.5149 3.3249 -0.8902 -0.8902 -2.7451 2.0523 2.7425 -3.6751 -4.2575 -4.9477 3.3249 5.7175 5.0272 -2.3401 -2.3401 4.4449 -2.5551 4.4449 -0.8902 -0.8902 3.3249 3.1467 -3.8533 5.0272 5.7175 1.8699 -5.1301 0.5297 -6.4703 -3.4851 4.5149 6.9449 -0.1384 -7.1384 -1.0101 -1.5551 -2.4851 -1.3442 -8.0101 -8.3442 5.3249 7.7549 -1.9728 -1.2825 4.4449 4.5149 6.9449 3.1599 3.1599 -3.9851 -3.0551 5.3249 7.7549 6.9449 4.4449 3.3249 -1.6751 7.7549 5.0272 5.7175 5.7425 5.0523 3.8249 7.7549 8 8 8 8 5 6 5 6 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 19 19 20 20 25 27 28 30 38 38 39 39 41 41 42 42 43 44 44 46 48 52 53 55 56 57 58 59 60 60 61 63 65 66 69 70 72 73 76 46 47 48 49 14 15 16 17 41 47 42 49 46 52 48 53 18 56 57 58 59 61 63 23 65 66 62 64 69 70 62 64 68 68 72 73 75 75 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000000000000000000000000162C000003060C180000000005801FE00001E00100800000C2CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A76F6C291B394700866F611D8D807BCEFE08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]pentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]pentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]glutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C56H67N11O13/c57-23-9-8-16-42(63-54(77)46(64-50(73)39(58)31-68)26-34-28-59-40-14-6-4-12-37(34)40)52(75)66-45(25-33-17-19-36(69)20-18-33)53(76)67-47(27-35-29-60-41-15-7-5-13-38(35)41)55(78)65-44(24-32-10-2-1-3-11-32)51(74)61-30-48(70)62-43(56(79)80)21-22-49(71)72/h1-7,10-15,17-20,28-29,39,42-47,59-60,68-69H,8-9,16,21-27,30-31,57-58H2,(H,61,74)(H,62,70)(H,63,77)(H,64,73)(H,65,78)(H,66,75)(H,67,76)(H,71,72)(H,79,80)/t39-,42-,43-,44-,45-,46-,47-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCJBWIARWRALIX-CQQSQEPSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1101.49198123 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C56H67N11O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1102.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCCN)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 402 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1101.49198123 80 7 7 0 0 0 0 0 1 -1