73352 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 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 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 2 3 3 4 5 6 7 8 9 9 10 11 12 12 13 13 14 15 15 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 29 29 30 30 30 31 31 31 33 33 33 36 36 37 37 37 39 39 39 40 40 40 41 41 41 43 43 43 44 44 45 45 45 46 46 46 48 48 50 50 51 51 52 52 54 54 54 55 55 56 56 57 59 59 60 60 60 28 91 29 92 36 93 32 34 35 38 42 48 107 47 49 50 108 53 112 53 58 115 57 27 32 67 26 35 69 31 34 71 33 38 76 30 47 77 42 43 89 46 57 98 49 104 105 59 113 114 28 32 61 29 34 62 40 63 41 64 35 36 65 38 39 66 37 42 68 45 70 44 72 73 49 74 75 78 79 80 81 82 83 48 53 84 51 52 85 86 87 47 50 88 54 90 94 95 55 96 56 97 99 100 101 58 102 58 103 59 60 106 109 110 111 1 1 1 1 1 1 2 2 2 2 2 1 1 2 2 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 26 18 28 32 61 1 1 27 17 29 34 62 1 1 28 1 26 40 63 1 1 29 2 27 41 64 1 1 30 21 36 35 65 2 1 31 19 39 38 66 2 1 33 20 37 42 68 1 1 36 3 30 45 70 1 1 43 22 48 53 84 1 1 46 23 50 47 88 2 1 48 9 43 54 90 1 1 59 25 60 57 106 2 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 11.5263 7.1962 9.7942 8.0622 8.9282 11.5263 6.3301 5.4641 2.866 10.6603 7.1962 14.1244 4.5981 5.4641 3.732 14.1244 8.9282 9.7942 7.1962 5.4641 11.5263 3.732 12.3923 8.9282 14.1244 9.7942 8.0622 10.6603 7.1962 10.6603 7.1962 8.9282 4.5981 8.0622 10.6603 9.7942 3.732 6.3301 8.0622 10.6603 6.3301 4.5981 3.732 3.732 8.9282 12.3923 11.5263 2.866 8.0622 13.2583 4.5981 2.866 4.5981 2 4.5981 2.866 13.2583 3.732 13.2583 12.3923 9.2573 8.0622 11.1972 6.6592 11.1972 6.6592 9.4651 5.135 9.2573 9.2573 6.6592 3.52 3.1215 8.2742 8.6728 5.4641 12.0632 11.2803 10.6603 10.0403 6.6401 5.7932 6.0201 4.269 9.2382 8.3913 8.6182 11.8554 3.1951 3.403 12.0632 6.6592 9.2573 13.6569 12.8598 5.135 2.3291 11.8554 1.69 1.4631 2.31 5.135 2.3291 8.9282 9.4651 13.7953 2.3291 14.6613 12.0823 11.8554 12.7023 5.135 14.1244 14.6613 3.1951 -0.595 -0.095 -4.595 -0.595 2.905 -1.595 5.405 5.905 8.405 -5.095 5.905 -5.095 8.405 6.905 -0.095 -6.095 0.905 -1.595 2.905 3.905 -3.595 5.905 -6.095 5.905 -8.095 -0.595 1.405 -0.095 0.905 -3.095 3.905 -0.095 4.405 2.405 -2.095 -3.595 3.905 4.405 4.405 0.905 1.405 5.405 6.905 2.905 -3.095 -5.095 -4.595 7.405 5.405 -4.595 2.405 2.405 7.405 6.905 1.405 1.405 -6.595 0.905 -7.595 -8.095 -0.905 0.785 0.215 0.595 -2.785 3.595 1.215 4.715 -1.905 -3.905 2.595 4.4876 3.7973 3.8224 4.5127 3.285 -3.285 0.905 1.525 0.905 1.9419 1.715 0.8681 6.595 -2.5581 -2.785 -3.6319 -5.405 5.595 7.715 -0.285 -0.405 -4.905 -4.12 -4.12 2.715 2.715 -6.405 7.4419 6.595 6.3681 1.095 1.095 6.525 5.595 -7.285 8.715 -4.785 -7.5581 -8.405 -8.6319 8.715 -8.715 -7.785 -0.405 6 5 5 6 5 6 5 6 5 8 8 6 5 8 8 8 8 5 26 27 28 29 30 31 33 36 43 44 44 46 48 51 52 55 56 59 18 17 1 2 21 19 20 3 22 51 52 23 9 55 56 58 58 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00000000000000000000000000000000000000300000000000000000010000001E00100800000C3CE19806320E82C00200880221D218000200002020000888818E08880A763E82D13394700027F6119898079DC8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxybutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H55N9O16/c1-13(36)28(52)40-22(12-45)31(55)41-25(15(3)47)33(57)43-26(16(4)48)34(58)42-24(14(2)46)32(56)39-21(11-23(37)51)29(53)38-20(10-18-6-8-19(50)9-7-18)30(54)44-27(17(5)49)35(59)60/h6-9,13-17,20-22,24-27,45-50H,10-12,36H2,1-5H3,(H2,37,51)(H,38,53)(H,39,56)(H,40,52)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,59,60)/t13-,14+,15+,16+,17+,20-,21-,22-,24-,25-,26-,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IWHCAJPPWOMXNW-LYKMMFCUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -8.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 857.37667670 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H55N9O16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 857.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(C)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 432 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 857.37667670 60 12 12 0 0 0 0 0 1 -1