46831431 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 7 8 9 10 10 11 12 13 13 14 14 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 27 27 27 28 28 28 29 29 32 32 32 33 35 35 35 36 37 37 37 38 38 38 40 40 40 41 41 41 42 42 43 43 44 44 44 45 45 45 47 47 48 48 49 49 50 53 53 54 54 55 55 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 66 66 67 67 68 68 69 69 70 70 72 30 31 34 39 46 51 116 52 119 51 52 56 123 56 57 65 124 66 125 71 126 24 31 78 27 34 81 28 39 86 30 38 88 33 36 89 35 46 94 40 57 101 58 121 122 25 30 73 26 74 75 29 36 31 37 76 32 34 77 33 43 42 79 80 47 39 44 82 83 51 84 85 41 52 87 45 46 90 49 91 92 54 55 48 93 56 95 96 53 97 98 50 99 50 100 61 62 102 63 64 59 103 60 104 58 66 105 65 106 65 107 67 108 68 109 69 110 70 111 112 113 71 114 71 115 72 117 72 118 120 2 2 2 2 2 1 1 1 1 2 2 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 2 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 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 24 16 25 30 73 1 1 27 17 37 31 76 2 1 28 18 32 34 77 1 1 35 21 44 39 82 2 1 38 19 41 52 87 1 1 40 22 45 46 90 1 1 58 23 66 57 105 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 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11.3167 11.8954 11.0991 9.0106 12.5313 11.9527 11.3623 11.9556 12.181 10.0926 3 14.1165 13.5379 8.4462 14.6198 9.888 9.0887 5.2212 13.1845 12.2591 12.5382 -5.6659 -2.4825 0.5753 1.5258 4.5836 -0.0434 -6.9483 -1.7382 -6.4102 3.9649 2.2701 5.5341 0.1178 7.8476 -8.0245 -3.0206 -1.1195 0.9877 -4.5092 -6.7373 2.8888 4.996 7.4352 -3.9711 -4.1773 -5.1278 -1.3258 0.0372 -5.4326 -4.7154 -2.2763 -0.7071 -6.4326 -0.169 2.6826 -5.9326 -0.5815 -5.2535 1.732 4.0455 -5.0473 -0.5009 -4.9326 3.4268 3.3012 3.8393 -6.9326 -5.4326 -5.7916 -6.4326 -0.7877 -6.204 3.5074 0.4496 -1.2452 3.2206 5.7403 6.6908 0.6559 -1.039 -5.5854 -6.7421 2.7631 4.4579 -0.0884 6.8971 -6.3296 -7.4864 2.9693 4.6642 -7.2802 3.9199 -3.8432 -3.5577 -4.09 -0.7364 0.4987 -2.8927 -1.0347 -1.2824 -1.581 3.2719 -5.9326 -0.2538 -0.0062 1.1156 -4.6642 -3.9199 -7.3266 4.507 -4.7196 -4.472 -4.3126 2.4273 3.7545 4.0021 2.9736 2.726 -7.5526 -5.1226 5.1239 -6.7426 0.9111 -1.8345 6.563 1.2452 -1.5004 -4.996 -6.8699 2.1738 4.9194 6.2774 6.8097 -6.2018 -8.0757 -0.1712 2.5079 5.2535 -7.5376 4.0477 8.0245 7.3073 3.8371 -0.3437 7.9754 -7.8966 8 8 6 8 8 6 5 8 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 20 20 24 26 26 27 28 29 29 33 35 38 40 42 42 43 47 48 49 49 53 53 54 55 58 59 60 61 62 63 64 67 68 69 70 33 36 16 29 36 17 18 33 43 47 21 19 22 54 55 48 50 50 61 62 63 64 59 60 23 65 65 67 68 69 70 71 71 72 72 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1870 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 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C49H54N8O15/c50-33(25-58)43(65)52-35(18-26-6-2-1-3-7-26)44(66)55-38(22-41(61)62)47(69)53-36(19-27-10-14-30(59)15-11-27)45(67)56-39(23-42(63)64)48(70)54-37(21-29-24-51-34-9-5-4-8-32(29)34)46(68)57-40(49(71)72)20-28-12-16-31(60)17-13-28/h1-17,24,33,35-40,51,58-60H,18-23,25,50H2,(H,52,65)(H,53,69)(H,54,70)(H,55,66)(H,56,67)(H,57,68)(H,61,62)(H,63,64)(H,71,72)/t33-,35-,36-,37-,38-,39-,40-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HZFAURBUPLTEDP-YJXWTMGESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 994.37086305 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C49H54N8O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 995.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)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)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)NC(=O)[C@H](CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 389 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 994.37086305 72 7 7 0 0 0 0 0 1 -1