76384162 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 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 23 23 24 24 24 26 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39 39 40 40 41 43 43 43 44 44 45 45 46 46 46 47 47 48 48 49 50 50 51 51 22 25 27 32 87 42 93 36 42 52 94 53 95 53 17 22 58 19 27 62 25 30 67 26 28 68 24 36 70 40 91 92 18 25 54 20 55 56 21 22 57 23 28 31 59 60 26 33 27 29 61 35 63 34 64 65 32 42 66 38 39 43 69 37 71 44 45 41 72 40 41 73 47 74 48 75 46 76 77 78 79 80 50 81 51 82 53 83 84 49 85 49 86 88 52 89 52 90 2 2 2 1 1 1 1 2 2 1 1 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 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 17 11 18 25 54 3 1 19 12 21 22 57 3 1 24 15 27 29 61 3 1 30 13 32 42 66 3 1 32 4 30 43 69 3 1 40 16 36 46 76 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 7.9244 7.2566 8.903 5.5637 7.2101 9.2136 7.5673 15.1312 9.4778 11.1241 6.6353 9.2601 5.6103 4.6783 10.86 11.4813 5.9674 4.9889 8.2816 4.6783 7.971 7.6138 3.732 10.5493 6.2781 3.732 9.5708 5.2619 11.2171 5.9209 8.6388 5.2531 2.866 12.1957 2.866 10.1921 2 8.3282 9.6173 10.5028 2 6.8994 4.2746 12.8635 12.5063 9.8349 8.996 10.2852 9.9745 13.842 13.4848 14.1527 10.1456 5.7748 4.9684 4.3751 8.6957 6.4427 7.424 7.5884 10.1352 9.6742 5.8819 10.6908 11.4484 5.3142 5.0036 4.8709 4.839 11.4666 2.866 2.866 1.4631 7.7215 9.8099 10.9169 1.4631 4.1467 3.6679 4.4024 12.6709 12.0923 9.288 9.4524 8.8034 10.8918 5.1497 10.3886 14.2561 13.6774 11.6739 11.8954 7.8168 15.5452 9.6704 -0.1287 0.6156 0.0775 3.799 3.2609 1.028 1.5661 -0.38 4.6239 4.0858 -1.2855 -1.6173 1.1537 -3.3074 0.4899 2.391 -0.5412 -0.7474 -1.8236 -1.6979 -2.7741 -1.0792 -2.0026 -0.4606 0.4094 -3.0026 -0.6668 -2.5026 -1.2049 2.1042 -3.5184 2.8485 -1.5026 -0.9987 -3.5026 1.2342 -2.0026 -4.4689 -3.3122 2.1848 -3.0026 2.3104 2.6423 -1.743 -0.0482 2.929 -5.2132 -4.0565 -5.007 -1.5368 0.1581 -0.5862 3.8796 -1.1305 -0.1277 -0.66 -2.285 -1.8748 -2.482 -3.262 0.0009 -2.0788 -2.5026 -1.5325 -1.7802 1.9763 1.0258 -3.8967 3.3099 0.6178 -0.8826 -4.1226 -1.6926 -4.5968 -2.7228 1.7233 -3.3126 3.2489 2.5144 2.0356 -2.3323 0.4133 3.2211 2.4411 -5.8025 -3.9286 4.2605 -5.4684 -1.9982 0.7474 2.9803 1.9295 3.3888 -0.8415 5.2132 8 8 3 3 8 8 8 8 3 8 3 8 8 3 8 8 8 8 8 8 8 3 8 8 8 8 8 8 14 14 17 19 20 20 23 23 24 26 30 31 31 32 33 34 34 35 37 38 39 40 44 45 47 48 50 51 26 28 18 21 23 28 26 33 29 35 42 38 39 4 37 44 45 41 41 47 48 16 50 51 49 49 52 52 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C3CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700867F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-amino-4-[[2-[[1-benzyl-2-[[2-[(1-carboxy-2-hydroxy-propyl)amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]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-amino-4-[[1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-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-amino-4-[[1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-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-amino-4-[[1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-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-azanyl-4-[[1-[[1-[[1-[[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-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 3-amino-4-[[2-[[1-benzyl-2-[[2-[(1-carboxy-2-hydroxy-propyl)amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H42N6O10/c1-20(44)32(37(52)53)43-36(51)30(17-23-19-39-27-10-6-5-9-25(23)27)42-35(50)29(15-21-7-3-2-4-8-21)41-34(49)28(16-22-11-13-24(45)14-12-22)40-33(48)26(38)18-31(46)47/h2-14,19-20,26,28-30,32,39,44-45H,15-18,38H2,1H3,(H,40,48)(H,41,49)(H,42,50)(H,43,51)(H,46,47)(H,52,53) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DDAHGDROUBYYBT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.29624156 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H42N6O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 273 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.29624156 53 6 0 6 0 0 0 0 1 -1