73211256 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 8 8 8 8 8 8 8 8 8 8 8 8 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 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 8 9 9 10 11 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 20 21 21 21 22 22 22 23 23 24 24 24 25 25 26 26 26 28 28 28 29 31 33 33 33 34 34 34 35 35 36 36 36 37 37 39 39 40 40 40 41 41 41 42 42 43 44 44 45 45 47 48 48 49 49 50 50 54 54 27 30 32 38 46 91 46 47 51 94 53 95 51 52 54 96 21 30 60 26 32 64 29 31 66 24 38 65 27 34 68 33 47 80 48 89 90 52 92 93 22 27 55 23 56 57 25 31 28 32 58 29 35 30 36 59 37 61 62 39 63 38 40 67 41 46 69 42 73 70 71 72 44 45 43 74 51 75 76 52 77 78 43 79 81 49 82 50 83 48 54 84 53 85 53 86 87 88 2 2 2 2 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 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 1 1 1 2 1 1 1 1 1 21 13 22 27 55 3 1 24 16 28 32 58 3 1 26 14 30 36 59 3 1 33 18 38 40 67 3 1 34 17 41 46 69 3 1 48 19 47 54 84 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 7.2566 7.9244 9.6173 10.2852 5.5637 4.2746 9.9745 14.5564 15.1312 13.2672 6.5422 10.6889 6.6353 9.2601 4.6783 11.5743 5.6103 11.6208 9.3532 8.1886 5.9674 4.9889 4.6783 10.9065 3.732 8.2816 6.2781 11.2171 3.732 7.6138 5.2619 9.928 11.9315 5.9209 2.866 7.971 12.1957 11.2637 2.866 12.91 6.8994 2 2 12.5063 12.8635 5.2531 10.6423 10.3317 13.4848 13.842 13.5779 7.2101 14.1527 10.9995 5.7748 4.9684 4.3751 10.7139 8.6957 6.4427 11.1966 10.6033 5.8819 9.4528 12.181 4.8709 11.3248 5.0036 5.3142 7.3816 7.7784 8.5603 2.866 2.866 13.4364 12.6788 6.92 7.5132 1.4631 12.0349 1.4631 12.0923 12.6709 9.9176 13.6774 14.2561 11.5464 11.3821 9.1606 8.9391 5.1497 8.3812 8.6027 14.9704 15.3238 11.1029 2.9144 2.1701 -1.0133 -1.7576 6.0978 4.9411 -2.7082 -2.6276 1.9188 -3.7843 6.304 -6.0978 1.0133 0.6815 -1.0086 -0.6009 3.4525 -3.2462 -4.6092 5.7659 1.7576 1.5514 0.6009 0.1434 0.2962 0.4753 2.7082 1.0939 -0.7038 1.2196 -0.2038 -0.0628 -2.2957 4.403 0.7962 -0.4753 1.3001 -1.5514 -1.2038 -2.0895 4.6092 0.2962 -0.7038 2.2507 0.5558 5.1473 -3.4525 -4.403 2.4569 0.7621 -2.8338 5.5597 1.7126 -5.1473 1.1683 2.1711 1.6388 -0.4459 0.0138 0.424 1.7136 1.1813 -0.2038 1.2708 -0.473 -1.5979 -2.4236 3.3246 4.2751 -0.2826 -1.0646 -0.6679 1.4162 -1.8238 -1.7619 -1.5143 3.9896 4.5219 0.6062 -3.7077 -1.0138 2.7121 -0.0335 -3.9415 3.0462 0.3006 -5.4393 -4.6594 -5.1985 -4.1477 6.5593 6.3553 5.3045 -3.0891 2.5081 -6.5593 8 8 3 8 8 3 8 8 3 8 3 3 8 8 8 8 8 8 8 3 8 8 15 15 21 23 23 24 25 25 26 29 33 34 35 37 37 39 42 44 45 48 49 50 29 31 22 25 31 28 29 35 36 39 40 41 42 44 45 43 43 49 50 19 53 53 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC0000000000000000000000000000016000000030600000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxy-1-oxopropyl)amino]-3-carboxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-2-[[2-[2-[[2-[[2-[(2-azanyl-3-oxidanyl-propanoyl)amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-2-[[2-[2-[[2-[[2-[(2-amino-3-hydroxy-propanoyl)amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-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/C34H42N8O12/c1-16(29(48)39-24(32(51)42-26(34(53)54)12-27(36)45)11-18-14-37-22-5-3-2-4-20(18)22)38-31(50)23(10-17-6-8-19(44)9-7-17)41-33(52)25(13-28(46)47)40-30(49)21(35)15-43/h2-9,14,16,21,23-26,37,43-44H,10-13,15,35H2,1H3,(H2,36,45)(H,38,50)(H,39,48)(H,40,49)(H,41,52)(H,42,51)(H,46,47)(H,53,54) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 STGUFXNQYBZVIW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.29221880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H42N8O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.29221880 54 6 0 6 0 0 0 0 1 -1