75243596 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 5 6 7 8 9 9 10 11 11 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 28 28 28 30 30 31 31 31 32 32 32 33 35 37 37 37 38 38 39 39 39 40 40 41 41 41 42 42 44 44 44 45 45 46 48 48 49 49 50 50 51 51 51 53 53 53 54 54 54 55 55 56 56 57 58 58 59 59 60 61 61 62 62 64 64 65 65 66 67 67 68 68 69 69 70 70 72 73 73 74 75 75 76 76 29 34 36 43 52 119 47 52 57 63 126 63 71 130 72 74 76 136 25 34 81 28 29 83 33 35 87 31 43 90 36 41 95 39 57 100 47 53 107 62 72 123 73 74 129 75 134 135 26 29 77 27 78 79 30 35 32 36 80 33 38 34 37 82 40 84 85 42 86 52 88 89 45 92 43 44 91 48 49 47 51 93 46 94 50 96 97 46 98 99 55 101 56 102 58 59 103 104 105 54 63 106 61 108 109 60 110 60 111 62 64 112 65 113 114 67 68 115 116 66 117 66 118 120 69 121 70 122 71 124 71 125 73 127 128 75 76 131 132 133 2 2 2 2 1 1 2 2 2 1 1 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 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 25 15 26 29 77 3 1 28 16 32 36 80 3 1 31 18 34 37 82 3 1 39 20 43 44 91 3 1 41 19 47 51 93 3 1 53 21 54 63 106 3 1 75 24 74 76 131 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 12.7942 15.5263 10.0622 15.0577 17.2583 7.3301 18.1244 12.3256 3.732 4.5981 2 9.5936 6.8615 5.1295 14.5263 11.7942 11.2194 17.2583 9.0622 13.3256 6.3301 10.5936 7.8615 5.1295 13.6603 13.6603 12.7942 10.9282 12.7942 12.6912 16.3923 10.9282 11.7127 15.5263 11.8864 10.0622 16.3923 13.359 14.1917 10.0622 8.1962 11.402 15.0577 14.1917 13.0484 12.0698 7.3301 10.0622 9.1962 15.0577 8.1962 17.2583 5.4641 5.4641 9.1962 8.3301 12.3256 15.0577 15.9237 8.3301 4.5981 11.4596 4.5981 15.9237 16.7897 16.7897 3.732 4.5981 2.866 3.732 2.866 9.5936 8.7276 6.8615 5.9955 5.9955 14.1972 13.8723 14.2708 11.4651 15.0632 16.3923 12.3312 11.5388 11.1403 11.7586 10.603 16.1803 15.7817 17.7953 13.6547 13.9657 8.7331 10.7953 9.5991 13.9796 13.5811 13.4624 11.8772 13.8626 10.5991 9.1962 7.5762 8.1962 8.8162 6.001 6.8671 6.0747 5.6762 9.1962 7.7932 14.5208 15.9237 7.7932 11.0611 11.8581 15.9237 17.3267 17.7953 17.3267 3.732 5.135 11.1305 2.3291 3.732 3.1951 9.1261 8.329 8.3985 2 5.9955 6.2076 6.6061 5.1295 5.6664 5.1295 4 1.5 1.5 -5.5 5.5 4 4 -3 3 1.5 6 -5.5 -3 -6 3 2.5 0.6681 2.5 3 -4.5 2.5 -4 -4.5 -4 2.5 1.5 1 3 3 0.0113 3 4 -0.1949 2.5 1.4051 2.5 4 -0.733 -4 4.5 2.5 -1.1455 -4.5 -3 -1.6835 -1.8898 3 5.5 4 -2.5 1.5 4.5 3 4 6 4.5 -4 -1.5 -3 5.5 4.5 -4.5 2.5 -1 -2.5 -1.5 4 5.5 4.5 6 5.5 -4.5 -4 -4 -4.5 -5.5 2.19 0.9174 1.6077 3.31 3.31 2.38 2.19 3.8923 4.5826 2.0118 0.735 4.5826 3.8923 2.19 -3.69 -0.6052 2.19 -1.2733 3.31 -2.4174 -3.1077 -2.145 -2.4791 -4.81 5.81 3.38 1.5 0.88 1.5 3.31 2.19 3.8923 4.5826 6.62 4.19 -1.19 -3.62 5.81 -4.975 -4.975 -0.38 -2.81 5.81 -1.19 3.38 5.81 -3.69 4.19 6.62 2.69 -3.525 -3.525 -4.81 6.62 -3.88 -6.0826 -5.3923 -3.38 -4.31 -6.62 8 8 3 8 8 3 8 8 3 8 8 3 8 8 3 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 3 17 17 25 27 27 28 30 30 31 33 38 39 40 40 41 42 45 48 49 50 50 53 55 56 58 59 61 61 64 65 67 68 69 70 75 33 35 26 30 35 32 33 38 37 42 45 44 48 49 51 46 46 55 56 58 59 54 60 60 64 65 67 68 66 66 69 70 71 71 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1990 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 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-[[2-[[1-benzyl-2-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-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 3-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[1-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-[[1-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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 3-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-[[1-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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 3-[[2-[2-[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-[[1-[[1-[[1-[[3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-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 3-[[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-[[2-[[1-benzyl-2-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-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/C52H60N10O14/c1-29(46(69)62-42(52(75)76)22-32-16-18-34(64)19-17-32)57-48(71)39(21-31-12-6-3-7-13-31)59-50(73)40(23-33-25-54-37-15-9-8-14-35(33)37)60-51(74)41(24-45(67)68)61-49(72)38(20-30-10-4-2-5-11-30)58-44(66)27-55-43(65)26-56-47(70)36(53)28-63/h2-19,25,29,36,38-42,54,63-64H,20-24,26-28,53H2,1H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,73)(H,60,74)(H,61,72)(H,62,69)(H,67,68)(H,75,76) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GOKXZKISOLXBRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1048.42904663 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C52H60N10O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1049.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)CNC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)CNC(=O)C(CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 390 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1048.42904663 76 7 0 7 0 0 0 0 1 -1