11094085 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 6 7 7 8 8 9 10 10 11 12 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 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 38 38 38 40 40 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 46 47 47 47 48 48 49 49 49 50 50 50 51 51 51 55 57 57 58 58 32 36 37 40 103 39 45 52 111 53 114 52 56 115 53 54 55 56 59 116 59 27 36 65 29 39 76 30 37 79 31 45 82 32 44 85 42 55 97 54 57 108 48 109 110 58 112 113 27 28 60 61 32 62 33 34 63 35 37 64 36 40 66 38 39 67 68 69 70 71 72 73 41 74 75 43 77 78 80 81 52 83 84 45 47 86 53 87 88 51 56 89 48 49 90 91 59 92 93 54 94 50 95 96 58 98 99 100 101 102 57 104 105 106 107 2 2 2 1 1 2 2 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27 17 26 32 62 1 1 29 18 35 37 64 1 1 30 19 40 36 66 2 1 31 20 38 39 67 1 1 42 22 47 45 86 2 1 44 21 51 56 89 1 1 48 24 46 54 94 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 15.5273 14.6613 11.1972 11.1972 12.0632 8.5991 13.7953 6.8671 14.6613 18.9914 7.7331 5.135 7.7331 18.1254 11.1972 9.4651 13.7953 11.1972 12.9292 10.3312 16.3933 8.5991 6.001 3.403 2.5369 14.6613 14.6613 13.7953 12.0632 12.9292 10.3312 15.5273 13.7953 12.9292 12.9292 13.7953 12.0632 9.4651 11.1972 12.0632 12.9292 9.4651 8.5991 17.2594 9.4651 4.269 10.3312 4.269 3.403 3.403 17.2594 13.7953 7.7331 5.135 7.7331 18.1254 6.8671 2.5369 10.3312 14.8733 15.2719 14.1244 14.3322 12.0632 13.2583 12.3923 10.8681 13.1753 13.7953 14.4153 13.2392 12.3923 12.6192 13.1413 13.5398 10.6603 9.0666 9.8637 13.4662 11.6647 12.4617 10.8681 12.7172 12.3187 16.3933 9.4651 8.9976 8.2006 16.7224 4.481 4.8796 10.5432 10.9417 4.269 3.1909 2.7924 8.5991 3.615 4.0135 17.8794 17.2594 16.6394 10.6603 7.2656 6.4685 2.3249 1.9264 6.001 2.866 3.403 14.3322 2 3.0739 6.3301 19.5284 11.1972 -3.06 -2.56 -1.56 -2.56 1.94 2.94 2.94 1.94 1.44 -4.06 0.44 5.94 3.44 -5.56 6.44 6.44 -4.06 0.44 -1.56 2.94 -4.56 4.94 4.44 4.94 0.44 -5.56 -4.56 -6.06 -0.06 -2.56 1.94 -4.06 -7.06 -5.56 0.44 -3.06 -1.06 1.44 1.44 -3.06 1.44 4.44 1.94 -4.06 3.44 3.44 4.94 4.44 2.94 1.94 -3.06 1.94 1.44 4.94 4.44 -4.56 4.94 1.44 5.94 -6.1426 -5.4523 -4.87 -6.37 0.56 -4.37 -2.25 2.25 -7.06 -7.68 -7.06 -5.0231 -5.25 -6.0969 -0.1426 0.5477 0.13 0.9651 0.9651 -1.25 -3.535 -3.535 3.25 2.0226 1.3323 -5.18 5.06 2.415 2.415 -3.75 2.8574 3.5477 4.3574 5.0477 5.06 3.5226 2.8323 5.56 1.3574 2.0477 -3.06 -2.44 -3.06 -2.87 5.415 5.415 2.0226 1.3323 3.82 4.63 5.56 3.25 0.13 0.13 1.63 -4.37 7.06 6 5 6 6 5 5 6 27 29 30 31 42 44 48 17 18 19 20 22 21 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 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 00000371F07FFE00000000000000000000000000000000000000000000000000000000000000001E00100800000D28E18006020802C0020008000190180000000000000000008188000002501E008020144000063600900001BF1F020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxyethyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxobutyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>S</I>)-4-[[(2<I>S</I>)-4-carboxy-2-[[(2<I>S</I>)-3-carboxy-2-[[2-[[(2<I>S</I>)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(1<I>S</I>)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxyethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C34H57N9O16/c1-16(2)12-21(31(55)38-17(3)34(58)59)42-33(57)23(15-44)43-30(54)20(8-10-26(48)49)40-29(53)19(7-9-25(46)47)41-32(56)22(13-27(50)51)39-24(45)14-37-28(52)18(36)6-4-5-11-35/h16-23,44H,4-15,35-36H2,1-3H3,(H,37,52)(H,38,55)(H,39,45)(H,40,53)(H,41,56)(H,42,57)(H,43,54)(H,46,47)(H,48,49)(H,50,51)(H,58,59)/t17-,18-,19-,20-,21-,22-,23-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JYGRAOYMDDFOSM-FQJIPJFPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -9.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 847.39232676 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H57N9O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 847.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCCN)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 425 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 847.39232676 59 7 7 0 0 0 0 0 1 -1