24852941 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 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 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 6 6 7 8 8 9 10 11 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 23 24 24 24 26 26 26 27 27 27 28 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 38 38 39 39 39 42 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 50 50 51 51 52 52 53 54 54 55 55 57 58 58 59 59 60 60 61 61 62 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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 4.7748 6.4676 6.6853 7.9744 6.9959 10.071 9.7138 2.4141 11.2206 3.7032 11.935 7.2136 6.4211 5.3961 7.7568 5.3496 7.6172 9.9314 4.8213 12.5563 6.0639 7.0424 6.1105 5.132 5.7533 8.4247 8.114 4.8213 6.7783 5.0389 9.2636 8.7818 6.6388 9.5743 7.3531 7.7103 5.7068 3.8751 5.9709 8.2851 6.3281 5.4049 3.8751 4.0604 8.4712 9.7603 10.5528 8.9064 9.4032 3.009 6.2816 3.009 10.91 2.143 11.5778 3.3926 2.143 5.6137 7.2601 11.2671 5.9244 7.5707 6.9029 6.2566 7.6491 5.6964 5.1114 4.5181 7.0278 7.818 4.7894 7.5671 7.7314 5.6456 9.071 8.1752 6.8314 8.9676 7.9424 7.5457 6.7638 7.2488 8.1244 8.1718 7.9494 5.424 5.5884 4.9355 7.8099 6.0249 3.534 4.2917 7.8818 8.2786 9.0605 9.8882 10.367 9.6325 9.7388 5.0139 10.6806 11.1594 10.4249 9.3679 8.4924 8.445 3.009 3.009 1.6061 11.7704 1.6061 5.007 7.6741 10.7202 10.8846 10.6777 5.5103 8.1774 12.9704 12.7489 2 11.7424 6.7995 -2.6473 -5.8308 0.4105 1.5672 1.361 -5.9564 -4.2616 1.2804 3.1364 2.4371 -0.2533 7.6022 -3.1854 -0.7463 -4.674 1.8991 3.262 1.9796 -6.9021 1.6478 -1.4906 -1.2844 -4.1359 -4.3421 -2.4411 -5.4183 -6.3688 -5.2927 -4.8802 0.9485 2.7239 -7.1131 3.0558 3.6745 -0.3338 -2.0287 0.2042 -5.5974 3.8001 2.5177 2.1053 -6.0974 -6.5974 0.7423 -8.0637 -6.9069 3.8807 4.4188 -5.2121 -5.0974 4.7506 -7.0974 2.1858 -5.5974 1.4416 1.4866 -6.5974 5.4949 4.9568 0.491 6.4454 5.9074 6.6517 -0.9013 -1.1565 -3.6745 -3.7225 -4.2548 -3.0576 -5.5462 -0.8741 -6.0768 -6.8567 1.0764 2.1346 -7.241 3.6451 3.5466 -0.5265 0.2555 -0.1412 -2.4427 -2.4901 -1.6146 -4.0847 4.0921 3.3122 2.3605 3.8513 -6.0974 0.4147 0.1671 -7.871 -8.653 -8.2563 -7.5136 -6.7791 -6.3002 1.3903 -7.4914 3.274 4.0085 4.4874 4.8328 4.8802 4.0047 -4.4774 -7.7174 -5.2874 2.0309 -6.9074 5.3671 4.4954 0.7831 0.0031 -5.8285 6.9069 6.0352 1.1863 2.2371 1.7419 -0.8426 8.0637 8 8 5 6 6 8 8 6 6 6 8 8 8 8 8 8 8 8 5 8 8 8 8 19 19 21 23 26 28 28 30 31 33 38 38 43 50 51 51 52 54 55 58 59 61 62 42 43 14 13 15 38 42 16 18 17 43 50 52 54 58 59 57 57 20 61 62 63 63 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1590 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 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC0000000000000000000000000000016000000030600000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoic 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)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-carboxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methylpentanoic 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>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-methylpentanoic 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)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic 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)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoic 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)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H60N8O12/c1-21(2)15-33(43(62)63)49-39(58)31(17-25-19-45-29-10-8-7-9-27(25)29)48-42(61)36(23(5)6)51-40(59)32(18-34(54)55)46-38(57)30(16-24-11-13-26(53)14-12-24)47-41(60)35(22(3)4)50-37(56)28(44)20-52/h7-14,19,21-23,28,30-33,35-36,45,52-53H,15-18,20,44H2,1-6H3,(H,46,57)(H,47,60)(H,48,61)(H,49,58)(H,50,56)(H,51,59)(H,54,55)(H,62,63)/t28-,30-,31-,32-,33-,35-,36-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VIOMKXHIOSTNNA-IKSZUSAISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 880.43306938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H60N8O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 881.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 332 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 880.43306938 63 7 7 0 0 0 0 0 1 -1