72770091 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 3 4 5 6 6 7 8 8 9 10 11 11 12 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 31 31 31 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 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86 3 1 38 18 43 48 97 3 1 45 22 49 50 107 3 1 50 6 45 58 110 3 1 59 23 60 63 124 3 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 11.9729 12.7223 13.5362 9.5708 6.3246 7.2101 4.6318 7.4206 6.5422 9.0276 14.3539 17.1396 16.7824 2.5352 11.9065 13.4897 10.1423 7.6138 6.2781 14.8254 4.6783 5.2531 3.9174 12.7887 13.4057 14.3957 13.179 12.2005 11.8899 12.8218 10.9912 11.8734 15.0127 14.7687 5.9674 10.9581 4.9889 8.2816 13.8469 10.9114 12.5577 4.6783 9.2601 6.6353 5.9209 3.732 11.807 7.6647 5.6103 6.8994 3.732 5.2619 2.866 11.7739 12.6892 15.4932 2.866 7.5673 4.8959 5.5637 8.0376 2 5.2066 2 12.6228 13.5381 13.505 4.5387 16.4717 4.8494 3.5602 4.1815 2.8924 3.203 12.2623 13.5983 12.8588 15.0095 12.765 12.18 11.5867 11.4758 11.3802 10.4443 14.0964 5.5534 15.5007 15.3953 14.5248 14.1935 15 15.344 10.7268 10.3514 4.9684 4.3751 8.4742 10.1628 10.7835 10.3047 11.0393 12.0962 12.9718 13.0192 7.8064 6.8848 6.1135 7.2506 7.1383 7.5061 5.8819 15.018 4.8709 4.6464 2.866 11.2269 12.7097 14.9669 15.7245 2.866 7.1058 7.9813 8.0287 4.7033 1.4631 5.7535 5.5891 1.4631 12.6023 14.085 7.8168 3.5033 3.7248 7.6518 5.456 3.3676 14.9008 4.3741 2.2857 17.7462 2.7278 -5.5111 -1.9843 -8.3723 -1.1487 -2.7178 2.7791 0.4656 -4.8071 3.5234 -4.1611 1.0715 -8.4979 -6.8031 7.9892 -3.5122 -5.7269 -2.5702 -1.5611 -0.0725 -7.2155 -3.7892 2.3666 3.8552 -3.9832 -3.1962 -3.3371 -6.6774 -6.8837 -7.8342 -4.9826 -2.0417 -2.5127 -2.5502 -4.265 -1.023 -1.0423 -1.2292 -2.3054 -7.4218 -8.0404 -8.5785 -2.1798 -2.0992 -1.7673 1.6223 -2.4845 -0.5138 -3.0924 0.6718 1.8285 -3.4845 -2.9845 -1.9845 0.4856 -0.9848 -7.9598 -3.9845 1.0842 4.0614 3.3171 -4.0202 -2.4845 5.012 -3.4845 1.0141 -0.4564 0.5431 5.7563 -7.7536 6.7068 5.55 7.4511 6.2944 7.2449 -4.3108 -2.6069 -2.9042 -3.4245 -6.216 -6.264 -6.7963 -7.3727 -3.8398 -1.7497 -5.5991 -0.5616 -2.9327 -2.0623 -2.1676 -4.4962 -4.8402 -4.0337 -0.467 -1.1701 -0.6096 -1.1419 -1.7161 -3.1898 -7.4338 -8.1683 -8.6471 -8.9926 -9.04 -8.1644 -0.9718 0.0554 2.2116 -2.6309 -3.42 1.9564 -2.9845 -6.6262 -4.3786 2.2388 -1.3645 0.7776 -1.6045 -8.2875 -8.5351 -4.6045 0.6702 0.6228 1.4983 3.4721 -2.1745 4.72 5.4999 -3.7945 1.6337 -0.7484 2.9069 4.3167 3.2659 -5.3824 6.8346 4.9607 0.7795 8.0404 6.1665 -8.3701 8.5785 8 8 3 3 3 3 3 8 8 3 8 8 8 8 3 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 21 21 24 27 31 35 38 42 42 45 46 46 47 47 50 51 53 54 55 57 59 62 65 66 68 68 70 71 72 73 51 52 25 28 36 37 48 46 52 49 51 53 54 55 6 57 62 65 66 64 23 64 67 67 70 71 72 73 74 74 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1910 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 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000D3CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[2-[[1-[[1-(carboxymethylcarbamoyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-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 3-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-[[1-[[1-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-[[1-[[1-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[[1-[[1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[[2-[[2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[[1-[[1-(2-hydroxy-2-oxoethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-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 4-[[2-[[1-[[1-(carboxymethylcarbamoyl)-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-3-[[2-[[3-hydroxy-2-(tyrosylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C51H67N9O14/c1-26(2)18-37(46(69)54-25-43(66)67)55-47(70)38(19-27(3)4)56-48(71)39(21-30-12-16-33(63)17-13-30)57-50(73)41(23-42(64)65)58-49(72)40(22-31-24-53-36-9-7-6-8-34(31)36)59-51(74)44(28(5)61)60-45(68)35(52)20-29-10-14-32(62)15-11-29/h6-17,24,26-28,35,37-41,44,53,61-63H,18-23,25,52H2,1-5H3,(H,54,69)(H,55,70)(H,56,71)(H,57,73)(H,58,72)(H,59,74)(H,60,68)(H,64,65)(H,66,67) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMGLHZCESAGDGB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1029.48074785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H67N9O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1030.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 381 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1029.48074785 74 8 0 8 0 0 0 0 1 -1