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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 6.9709 5.278 2.6067 4.6102 10.2171 13.1991 8.0792 2.9173 9.774 15.7775 12.935 3.1815 11.2886 4.8278 6.9244 8.2601 5.8994 5.3246 10.5743 4.5637 11.91 5.185 6.6137 5.6352 6.5672 5.3246 7.2816 6.2566 7.5457 4.3784 8.9279 4.253 4.3784 5.9082 4.9209 11.5528 3.2745 8.6173 9.9064 7.8564 3.5123 11.8634 3.5123 2.6463 2.9639 12.2206 2.6463 8.8349 7.1885 12.842 3.8958 4.2065 8.8235 9.1456 7.4992 12.5778 3.5387 13.1526 13.5098 8.4777 14.1311 14.4883 13.5563 14.799 12.2671 3.8493 6.1997 5.6147 5.0214 6.7598 7.5311 7.5663 8.1595 9.1205 3.839 8.4527 6.092 6.5282 5.5172 11.3602 2.6678 8.1294 9.2364 3.5123 10.3817 11.8429 11.2496 5.1704 3.5123 2.3745 2.7712 3.5532 2.1094 2.1094 9.249 6.5819 4.3991 11.3033 2 9.7522 7.0851 11.9711 2.9917 3.1561 12.7386 13.3172 8.6703 5.3776 5.5991 14.3237 14.9024 13.6842 14.163 13.4285 8.207 16.1915 12.7424 3.3741 -3.3268 -0.1434 2.8338 0.6009 -1.7576 -3.7843 -5.5113 3.7843 -5.1541 -1.4708 -7.3802 7.3802 -6.8421 6.8421 -0.6815 -2.1701 1.7576 -4.3982 -3.4525 3.2462 -4.9411 5.1473 -1.632 -1.8382 1.0133 -2.7887 -2.3763 0.0628 1.2196 -3.0935 -2.9144 2.2957 -4.0935 -3.5935 1.5514 -3.2462 2.0895 -3.8649 -2.7082 2.1701 -2.5935 -2.2957 -4.5935 -3.0935 1.139 -3.9906 -4.0935 2.3763 2.9144 -2.0895 3.9906 4.9411 -4.8434 3.3268 3.8649 -5.6854 5.6854 -1.139 -2.8338 4.0711 -0.9328 -2.6276 -5.4792 -1.6771 -6.6359 6.6359 -1.1705 -1.2186 -1.7509 1.6027 -0.5536 0.5999 1.1322 -2.3251 2.7572 -1.5808 2.347 -3.5935 -4.9875 -3.8356 1.9616 -3.4824 -3.8984 -1.9735 -4.0418 -1.6761 -2.2084 3.3741 -5.2135 1.3316 0.5497 0.9464 -2.7835 -4.4035 1.9148 2.7865 5.5304 -5.0689 2.706 3.4547 4.3264 -5.8132 5.9774 5.1975 -0.6775 -3.4231 4.6604 5.7366 4.6858 -0.3434 -3.0891 -6.0858 -5.3513 -4.8725 -6.1179 -1.9323 -7.9695 7.9695 8 8 6 5 8 8 8 8 6 6 8 5 5 8 8 8 8 8 8 8 8 8 6 8 8 5 8 8 8 8 18 18 23 25 26 26 30 30 31 32 33 36 37 40 40 41 43 44 48 49 50 50 52 54 55 56 58 59 61 62 33 34 15 17 30 34 33 41 16 20 43 19 3 48 49 44 47 47 54 55 58 59 22 60 60 21 61 62 64 64 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1720 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 13 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 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C3CE19E063ECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxyethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-amino-4-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-3-carboxy-1-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-azanyl-4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-amino-4-[[(1S,2R)-1-[[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxyethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H52N8O14/c1-22(44(65)66)47-39(60)31(17-25-12-14-27(54)15-13-25)48-42(63)34(20-36(57)58)50-41(62)33(18-26-21-46-30-11-7-6-10-28(26)30)49-40(61)32(16-24-8-4-3-5-9-24)51-43(64)37(23(2)53)52-38(59)29(45)19-35(55)56/h3-15,21-23,29,31-34,37,46,53-54H,16-20,45H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,64)(H,52,59)(H,55,56)(H,57,58)(H,65,66)/t22-,23+,29-,31-,32-,33-,34-,37-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZLCGBXCHRZLVLN-ZZEIGHHASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 916.36029836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H52N8O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 916.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(C)C(=O)O)NC(=O)C(CC(=O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 369 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 916.36029836 66 8 8 0 0 0 0 0 1 -1