66549227 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 8 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 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 8 8 9 10 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 27 28 28 29 29 29 31 31 32 32 32 33 33 33 34 35 38 38 38 39 39 40 40 41 41 41 42 42 43 43 44 44 44 45 48 48 49 49 50 50 50 51 51 51 53 53 53 54 54 54 55 55 56 56 57 57 57 59 60 60 62 62 63 63 64 64 65 66 66 67 67 69 69 70 71 71 72 72 30 36 37 46 47 52 58 61 120 61 62 123 68 126 65 70 72 131 26 36 77 29 30 78 34 35 83 33 46 88 37 41 89 47 51 100 44 58 103 52 111 112 57 65 115 69 70 124 71 129 130 27 30 73 28 74 75 31 35 32 37 76 34 39 40 79 80 36 38 81 42 82 52 84 85 43 86 48 49 47 50 87 45 90 45 91 46 54 92 93 55 94 56 95 96 97 98 53 61 99 60 101 102 104 105 106 59 107 59 108 58 62 109 110 63 64 113 114 66 116 67 117 69 68 118 68 119 121 122 71 72 125 127 128 2 2 2 2 2 2 2 1 1 2 1 1 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 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 26 15 27 30 73 1 1 29 16 32 37 76 1 1 33 18 38 36 81 2 1 41 19 50 47 87 2 1 44 21 54 46 92 2 1 51 20 53 61 99 1 1 57 23 62 58 109 2 1 71 25 72 70 125 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 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 12.7942 15.5263 10.0622 15.0577 7.3301 18.1244 12.3256 3.732 4.5981 12.3256 2 9.5936 6.8615 5.1295 14.5263 11.7942 11.2194 17.2583 9.0622 6.3301 13.3256 17.2583 10.5936 7.8615 5.1295 13.6603 13.6603 12.7942 10.9282 12.7942 12.6912 10.9282 16.3923 11.7127 11.8864 15.5263 10.0622 16.3923 13.359 10.0622 8.1962 11.402 13.0484 14.1917 12.0698 15.0577 7.3301 9.1962 10.0622 8.1962 5.4641 17.2583 5.4641 14.1917 8.3301 9.1962 11.4596 12.3256 8.3301 4.5981 4.5981 11.4596 3.732 4.5981 9.5936 2.866 3.732 2.866 8.7276 6.8615 5.9955 5.9955 14.1972 13.8723 14.2708 11.4651 15.0632 12.3312 11.5388 11.1403 16.3923 11.7586 10.603 16.1803 15.7817 13.9657 8.7331 17.7953 9.5991 10.7953 13.4624 13.6547 11.8772 9.1962 10.5991 7.5762 8.1962 8.8162 6.001 6.8671 6.0747 5.6762 13.8626 14.8117 14.1917 13.5717 7.7932 9.1962 10.9227 7.7932 17.7953 16.7214 10.849 11.2476 11.1305 3.732 5.135 2.3291 3.732 3.1951 9.1261 8.329 12.3256 8.3985 5.4586 2 6.2076 6.6061 5.1295 5.6664 5.1295 4 1.5 1.5 -5.5 4 4 -3 3 1.5 -6 6 -5.5 -3 -6 3 2.5 0.6681 2.5 3 2.5 -4.5 5.5 -4 -4.5 -4 2.5 1.5 1 3 3 0.0113 4 3 -0.1949 1.4051 2.5 2.5 4 -0.733 4.5 2.5 -1.1455 -1.6835 -4 -1.8898 -4.5 3 4 5.5 1.5 3 4.5 4 -3 4.5 6 -4.5 -4 5.5 4.5 2.5 -5.5 4 5.5 -4.5 4.5 6 5.5 -4 -4 -4.5 -5.5 2.19 0.9174 1.6077 3.31 3.31 2.19 3.8923 4.5826 2.38 2.0118 0.735 4.5826 3.8923 -0.6052 2.19 2.19 3.31 -1.2733 -2.145 -3.69 -2.4791 3.38 5.81 1.5 0.88 1.5 3.31 2.19 3.8923 4.5826 -4.81 -3 -2.38 -3 4.19 6.62 -4.81 5.81 5.81 5.81 -5.3923 -6.0826 -3.69 3.38 5.81 4.19 6.62 2.69 -3.525 -3.525 -6.62 -4.81 -4.81 6.62 -6.0826 -5.3923 -3.38 -4.31 -6.62 8 8 5 8 8 6 8 8 6 8 8 8 8 5 8 8 5 8 8 6 8 8 6 8 8 8 8 8 8 6 17 17 26 28 28 29 31 31 33 34 39 40 40 41 42 43 44 48 49 51 55 56 57 60 60 63 64 66 67 71 34 35 15 31 35 16 34 39 18 42 43 48 49 19 45 45 21 55 56 20 59 59 23 63 64 66 67 68 68 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 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 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H59N11O14/c1-24(53-46(70)37(23-60)54-39(63)21-51-42(66)31(48)22-59)40(64)55-35(19-38(49)62)45(69)57-34(18-28-20-50-32-11-7-6-10-30(28)32)44(68)56-33(16-26-8-4-3-5-9-26)43(67)52-25(2)41(65)58-36(47(71)72)17-27-12-14-29(61)15-13-27/h3-15,20,24-25,31,33-37,50,59-61H,16-19,21-23,48H2,1-2H3,(H2,49,62)(H,51,66)(H,52,67)(H,53,70)(H,54,63)(H,55,64)(H,56,68)(H,57,69)(H,58,65)(H,71,72)/t24-,25-,31-,33-,34-,35-,36-,37-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LRFDXEQAAYKPRK-PXSJHXGCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1001.42429560 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H59N11O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1002.0 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)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 416 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1001.42429560 72 8 8 0 0 0 0 0 1 -1