54588926 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 8 8 8 8 8 8 8 8 8 8 8 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 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 5 6 7 8 9 9 10 11 11 12 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 25 25 26 26 26 27 27 27 28 29 31 31 31 32 32 32 34 34 35 35 35 36 36 37 37 37 39 39 40 41 41 41 43 43 43 44 44 47 47 47 48 48 49 49 51 51 52 52 53 53 54 54 55 55 56 56 58 58 59 59 60 24 30 33 38 44 98 42 45 46 50 106 50 57 107 21 30 64 24 26 67 28 29 69 27 38 75 33 35 78 42 43 87 37 90 91 45 94 95 46 96 97 22 24 61 23 62 63 25 29 28 34 31 33 65 30 32 66 36 68 45 70 71 46 72 73 39 74 42 44 76 40 77 38 41 79 40 80 83 48 81 82 47 50 84 85 86 49 88 89 51 52 53 54 55 92 56 93 58 99 59 100 57 101 57 102 60 103 60 104 105 2 2 2 2 1 1 2 2 2 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 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 21 12 22 24 61 1 1 26 13 31 33 65 1 1 27 15 32 30 66 2 1 35 16 44 42 76 2 1 37 18 41 38 79 2 1 43 17 47 50 84 1 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 11.8781 12.5459 10.1852 14.2388 7.871 6.939 11.1637 13.5244 4.3142 5.9605 12.3748 11.2568 10.2317 9.2998 12.5925 8.8961 6.5819 11.9711 12.8101 15.1708 10.5889 9.6104 9.2998 10.8996 8.3535 10.5424 12.9031 8.3535 9.8834 12.2353 11.5209 13.8816 9.8746 7.4875 8.2282 7.4875 12.9496 13.2603 6.6215 6.6215 13.6175 7.2497 5.6034 8.5389 11.8316 14.1923 4.9355 13.3068 3.957 5.2927 12.3283 13.9747 3.6464 3.2892 12.0177 13.664 12.6855 2.6678 2.3107 2 10.3963 9.5899 8.9966 11.0642 9.9357 13.3172 9.6251 10.5034 9.4924 11.5415 12.1347 13.9022 14.4954 7.4875 11.9858 8.8349 7.4875 8.7034 12.757 6.0846 14.1644 14 6.0846 6.0174 9.0858 8.9214 6.7745 5.4619 4.7043 11.7785 11.5571 11.9143 14.5813 13.0027 13.2241 15.3634 15.5849 8.0637 4.0604 3.4818 11.411 14.0781 2.4752 1.8966 1.3933 4.1216 12.7889 2.5186 1.7743 5.702 -1.4091 6.9844 4.1328 5.9082 1.9805 4.4647 3.9266 -7.1123 0.6176 3.0567 -1.4044 -0.8711 4.5453 5.8277 -2.7721 5.3702 1.4424 1.3618 1.1556 0.2051 2.3124 -0.0996 4.0072 0.0795 -1.0996 -0.5996 0.8238 4.2134 0.2857 4.7515 0.4004 5.2896 -1.5996 -2.5659 -1.6154 -0.0996 -1.0996 -3.3102 5.0834 5.6214 6.2401 5.1639 1.2362 6.3658 -4.2607 6.1595 4.6709 -4.4669 -5.005 5.209 6.9038 -5.4174 -5.9555 -6.1617 5.0028 6.6976 5.7471 0.7725 1.7753 1.243 0.0282 3.8793 -0.382 2.9288 -0.5996 -1.9937 3.5938 4.1261 -0.334 0.1983 1.0204 -0.9989 5.4174 -2.2196 3.956 -3.1552 0.2104 -3.6022 -2.8223 -1.4096 5.16 5.9481 6.728 6.417 6.6934 6.941 -3.3614 -2.3106 -4.0054 -4.8771 5.9595 4.9087 2.0318 0.981 7.5737 4.7475 7.4932 -5.5453 -6.417 4.4135 7.1591 5.6192 3.8754 -7.5737 8 8 5 8 8 8 8 6 6 8 8 6 8 6 8 6 8 8 8 8 8 8 8 8 8 8 8 8 14 14 21 23 23 25 25 26 27 28 34 35 36 37 39 43 48 48 49 49 51 52 53 54 55 56 58 59 28 29 12 25 29 28 34 13 15 36 39 16 40 18 40 17 51 52 53 54 55 56 58 59 57 57 60 60 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 22 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 (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-phenylpropanoic 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>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H47N9O11/c41-26(14-22-10-12-24(51)13-11-22)35(54)45-29(17-33(42)52)37(56)46-28(16-23-19-44-27-9-5-4-8-25(23)27)36(55)47-30(18-34(43)53)38(57)49-32(20-50)39(58)48-31(40(59)60)15-21-6-2-1-3-7-21/h1-13,19,26,28-32,44,50-51H,14-18,20,41H2,(H2,42,52)(H2,43,53)(H,45,54)(H,46,56)(H,47,55)(H,48,58)(H,49,57)(H,59,60)/t26-,28-,29-,30-,31-,32-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CHCFOTMFJHAJLR-LQPYQXOBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 829.33950335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H47N9O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 829.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 351 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 829.33950335 60 6 6 0 0 0 0 0 1 -1