73044814 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 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 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 7 8 8 9 10 11 11 12 12 13 14 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 31 31 31 33 33 34 34 34 36 36 37 39 40 40 41 41 41 42 42 43 43 43 44 44 46 46 47 47 48 48 49 49 50 50 51 51 51 52 54 54 54 55 55 56 56 57 57 58 58 61 62 62 65 65 30 32 35 38 45 53 59 108 60 113 61 63 64 114 65 115 64 24 32 73 25 30 74 26 38 78 37 39 80 34 45 83 35 54 87 43 61 96 53 104 105 62 109 110 63 111 112 28 30 66 27 35 67 31 32 68 29 69 70 36 71 72 33 39 40 75 76 37 42 38 41 77 46 47 44 79 48 49 53 81 82 50 84 45 51 85 52 86 55 88 56 89 57 90 58 91 52 92 63 93 94 95 64 97 98 59 99 59 100 60 101 60 102 62 65 103 106 107 2 2 2 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 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 24 14 28 30 66 3 1 25 15 27 35 67 3 1 26 16 31 32 68 3 1 34 18 38 41 77 3 1 43 20 45 51 85 3 1 62 22 61 65 103 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 8.8671 11.5991 6.135 14.3312 13.8626 16.9292 6.269 9.001 11.1305 13.8626 2.5369 9.3985 3.403 10.5991 7.8671 13.3312 4.5601 16.0632 5.135 12.1305 16.0632 9.3985 14.7286 9.7331 7.001 12.4651 7.001 9.7331 6.135 8.8671 12.4651 11.5991 6.032 15.1972 6.135 8.8671 5.0534 14.3312 5.2272 11.5991 15.1972 6.6998 12.9965 4.7428 13.8626 8.001 8.8671 10.7331 11.5991 6.3891 12.9965 5.4106 16.0632 4.269 7.135 8.001 9.8671 10.7331 7.135 9.8671 11.1305 10.2645 13.8626 3.403 10.2645 10.27 7.538 13.0021 7.2131 7.6116 10.3437 9.9451 11.136 8.404 12.6772 13.0757 15.1972 13.8681 5.0994 3.9438 14.9851 14.5866 16.6001 7.3065 12.4596 4.1361 5.672 8.001 9.404 10.7331 12.136 6.8032 12.7845 12.386 5.218 12.6675 4.6675 3.8705 6.5981 8.001 9.3301 10.7331 10.2645 16.6001 15.5263 10.4765 10.8751 6.269 9.3985 9.9354 15.2655 14.7286 8.4641 2 9.3985 1.5 4 4 1.5 -5.5 4 6 -0.5 -3 -1.5 3 -6 1.5 2.5 3 3 0.6681 2.5 2.5 -4.5 5.5 -4 -3 3 2.5 2.5 1.5 4 1 2.5 1.5 3 0.0113 3 3 4.5 -0.1949 2.5 1.4051 1 4 -0.733 -4 -1.1455 -4.5 4 5.5 1.5 0 -1.6835 -3 -1.8898 4.5 3 4.5 6 1 -0.5 5.5 0 -4 -4.5 -2.5 2.5 -5.5 3.31 2.19 2.19 0.9174 1.6077 3.8923 4.5826 2.19 3.31 0.9174 1.6077 2.38 3.31 2.0118 0.735 4.5826 3.8923 2.19 -0.6052 -3.69 -1.2733 2.19 3.38 5.81 2.12 -0.31 -2.145 -2.4174 -3.1077 -2.4791 -4.81 3.475 3.475 4.19 6.62 1.31 -1.12 -3.88 5.81 5.81 -6.0826 -5.3923 6.62 -3.38 -4.31 -2.69 -3.62 -0.19 2.69 -6.62 8 8 3 3 3 8 8 8 8 3 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 3 17 17 24 25 26 29 29 33 33 34 36 36 37 40 40 42 43 44 46 47 48 49 50 55 56 57 58 62 37 39 28 27 31 33 39 37 42 41 46 47 44 48 49 50 51 52 55 56 57 58 52 59 59 60 60 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 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 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[4-amino-2-[[4-amino-2-[(2-amino-3-hydroxy-propanoyl)amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[4-amino-2-[[4-amino-2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-1,4-dioxobutyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[4-amino-2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[4-amino-2-[[4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[4-azanyl-2-[[4-azanyl-2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-[[2-[[2-[[4-amino-2-[[4-amino-2-[(2-amino-3-hydroxy-propanoyl)amino]-4-keto-butanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H50N10O13/c43-27(20-53)37(60)48-32(16-34(44)56)41(64)52-33(17-35(45)57)42(65)50-29(13-21-5-9-24(54)10-6-21)39(62)49-30(14-22-7-11-25(55)12-8-22)40(63)51-31(38(61)47-19-36(58)59)15-23-18-46-28-4-2-1-3-26(23)28/h1-12,18,27,29-33,46,53-55H,13-17,19-20,43H2,(H2,44,56)(H2,45,57)(H,47,61)(H,48,60)(H,49,62)(H,50,65)(H,51,63)(H,52,64)(H,58,59) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FFGBKPFJPANTEX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 902.35588169 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H50N10O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 902.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 401 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 902.35588169 65 6 0 6 0 0 0 0 1 -1