446864 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 8 9 10 11 11 12 12 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 32 32 32 34 34 34 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 43 43 43 44 44 44 45 45 46 46 48 48 49 50 50 51 51 51 52 52 52 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 61 61 61 48 61 30 33 35 41 45 126 50 129 47 49 53 59 133 60 134 60 23 30 72 24 35 76 33 34 78 28 49 90 40 41 97 44 47 104 51 53 109 46 122 123 54 127 128 25 33 62 27 30 63 26 64 65 36 37 66 31 67 68 29 35 69 32 70 71 38 73 74 42 43 75 39 41 77 79 80 81 82 83 84 46 85 86 48 87 88 45 47 89 91 92 93 94 95 96 50 53 98 55 99 100 101 102 103 54 56 105 52 60 106 57 58 107 59 108 110 111 112 113 114 115 116 117 118 119 120 121 124 125 130 131 132 1 1 2 2 2 2 1 1 1 1 2 2 2 1 1 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 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 23 14 25 33 62 1 1 24 15 27 30 63 1 1 28 17 29 35 69 1 1 34 16 39 41 77 1 1 40 18 45 47 89 1 1 44 19 50 53 98 1 1 45 6 40 55 99 1 1 50 7 44 56 105 1 1 51 20 52 60 106 1 1 54 22 59 49 108 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 10.3312 8.5991 9.4651 5.135 12.0632 12.9292 15.5273 14.6613 4.269 17.2594 2.5369 20.7235 19.8574 7.7331 6.8671 10.3312 5.135 12.9292 15.5273 18.1254 2.5369 2.5369 8.5991 6.8671 8.5991 7.7331 6.001 6.001 6.8671 7.7331 5.135 6.8671 9.4651 11.1972 6.001 7.7331 6.8671 4.269 11.1972 13.7953 12.0632 7.7331 6.001 16.3933 13.7953 3.403 14.6613 10.3312 4.269 16.3933 18.9914 18.9914 17.2594 3.403 14.6613 17.2594 19.8574 18.1254 3.403 19.8574 9.4651 8.5991 6.3301 9.2097 8.8112 7.7331 6.3996 5.6025 5.4641 7.4776 7.0791 7.1962 4.7365 5.5335 6.3301 7.404 10.6603 10.3312 8.3531 7.7331 7.1131 6.5571 6.3301 7.1771 4.6675 3.8705 11.4092 11.8078 13.7953 5.135 7.4231 8.27 8.0431 5.691 5.4641 6.311 12.9292 16.3933 13.7953 3.0044 3.8015 10.1191 9.7206 15.5273 15.8564 18.9914 18.9914 3.403 18.1254 14.9713 15.1982 14.3513 16.9494 17.7963 17.5694 20.1674 20.3944 19.5474 18.4354 17.5885 17.8154 2 2.5369 3.615 4.0135 12.9292 2 2.5369 15.5273 9.1551 8.9282 9.7751 2.5369 21.2604 -0.69 0.31 0.81 -0.69 3.31 3.81 0.31 0.81 -1.19 3.31 -4.19 2.31 0.81 1.81 -0.69 2.31 -2.69 1.81 2.31 1.81 0.81 -2.19 2.31 0.31 3.31 3.81 0.81 -2.19 -2.69 0.81 0.31 -3.69 1.81 1.81 -1.19 4.81 3.31 0.81 0.81 2.31 2.31 -4.19 -4.19 1.81 3.31 0.31 1.81 0.31 -2.19 0.81 2.31 3.31 2.31 -2.69 3.81 0.31 3.81 3.81 -3.69 1.81 -1.19 1.69 0 3.2023 3.8926 3.19 1.285 1.285 -1.88 -2.7977 -2.1074 2.12 -0.1649 -0.1649 -3.38 -1 1.5 2.93 4.81 5.43 4.81 3.8469 3 2.7731 1.285 1.285 0.2274 0.9177 1.69 -3.31 -4.7269 -4.5 -3.6531 -3.6531 -4.5 -4.7269 1.19 2.43 3.93 -0.1649 -0.1649 0.8926 0.2023 2.93 1.12 1.69 3.93 -2.07 1.19 3.2731 4.12 4.3469 -0.2269 -0 0.8469 3.2731 4.12 4.3469 4.3469 4.12 3.2731 0.5 1.43 -4.2726 -3.5823 4.43 -2.5 -1.57 -0.31 -0.6531 -1.5 -1.7269 -4.81 2 5 5 6 6 5 6 6 5 5 6 23 24 28 34 40 44 45 50 51 54 14 15 17 16 18 19 6 7 20 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFC00400000000000000000000000000000000000000000000000000000000000001E04100800000D3CE5C006820802C002080800019018000000000000100000818800000250162080201440000636009000011808000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methylbutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</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-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C39H73N9O12S/c1-19(2)16-27(44-32(52)24(41)18-49)35(55)42-25(12-10-11-14-40)33(53)45-28(17-20(3)4)36(56)43-26(13-15-61-9)34(54)47-30(22(7)50)38(58)48-31(23(8)51)37(57)46-29(21(5)6)39(59)60/h19-31,49-51H,10-18,40-41H2,1-9H3,(H,42,55)(H,43,56)(H,44,52)(H,45,53)(H,46,57)(H,47,54)(H,48,58)(H,59,60)/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CFNMYCOCKXXTBC-LFSMZIRCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 891.50993997 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C39H73N9O12S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 892.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CO)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 379 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 891.50993997 61 10 10 0 0 0 0 0 1 -1