5311111 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 9 10 11 11 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 36 36 36 37 37 37 38 38 39 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 48 49 50 50 51 53 53 54 54 56 56 56 57 57 57 58 58 58 59 59 60 60 60 62 62 62 63 63 63 64 64 64 66 66 67 67 69 69 70 70 70 71 71 71 72 72 73 73 74 74 75 75 76 76 76 78 78 79 79 80 80 81 81 82 83 84 84 35 39 40 49 51 52 55 59 140 61 65 77 166 77 32 35 36 30 34 39 40 48 103 41 49 104 43 47 51 52 58 122 54 61 125 55 57 126 53 131 132 50 68 65 70 139 68 150 151 68 152 153 69 156 157 84 85 85 167 168 85 169 170 31 35 86 33 87 88 37 40 89 34 90 91 92 93 38 94 95 38 96 97 98 99 41 42 100 44 101 102 45 52 105 50 106 107 46 108 109 47 110 111 112 113 55 114 115 53 116 117 54 56 118 59 119 60 120 121 61 62 123 63 65 124 127 128 64 129 130 67 135 136 66 133 134 69 137 138 72 73 74 75 141 142 71 77 143 76 144 145 78 146 79 147 80 148 81 149 84 154 155 82 158 82 159 83 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 13.042 14.5945 10.5388 18.1908 8.8755 9.5991 10.6582 11.1934 10.4503 7.001 3.403 4.269 13.042 15.1298 11.074 16.4966 10.5697 8.7331 9.2913 8.964 18.6067 19.6771 6.001 21.3713 20.2124 15.842 3.403 2.5369 4.269 14.542 15.1298 12.233 16.0808 16.0808 13.5421 13.851 12.542 13.542 15.3377 11.2819 16.2887 17.0319 10.4651 17.9829 11.3787 12.0478 11.5478 10.1229 17.4477 18.7261 9.8265 9.5991 17.6556 10.0344 9.915 16.9125 8.7561 7.8671 10.9855 17.1204 9.4992 7.805 7.8671 16.3772 7.001 7.001 7.0618 20.4203 16.5851 5.135 5.135 7.001 6.135 7.2698 6.1108 4.269 4.269 6.135 5.269 6.5266 5.3676 5.269 5.5756 4.269 3.403 14.2605 14.5928 15.3819 12.136 16.2097 16.6974 16.6974 16.2097 14.161 14.4174 12.6068 11.9355 14.1484 13.4772 15.828 16.5433 17.3229 11.5347 16.0359 9.9452 18.4715 17.6919 11.0687 11.8803 12.4627 12.5494 12.1142 11.3562 10.0366 9.5033 18.2375 19.0172 17.7845 10.1633 16.3376 16.5839 8.7331 9.3457 7.8671 8.7016 8.5032 11.0718 11.6051 17.6952 17.4489 18.7356 19.0674 8.0791 8.4776 7.3164 8.0961 15.8024 16.0487 6.538 11.7831 17.16 16.9137 5.672 5.7456 5.3471 7.538 6.135 7.8594 5.9819 21.8321 21.5002 20.6731 19.6227 3.6584 4.0569 15.9709 15.2523 6.135 4.732 6.6555 4.778 4.732 5.1148 4.8796 4.481 2.866 2.5369 2 4.269 4.8059 0.1011 3.4234 2.781 3.6814 -5.0441 -7.8988 -0.8225 -2.4698 -1.8007 -5.3988 -6.3988 -7.8988 1.8332 1.7762 1.1338 4.0415 -5.4042 -6.3988 -3.0878 -0.4624 5.6376 2.3431 -6.8988 1.983 0.6958 9.2923 -3.3988 -1.8988 -1.8988 0.9671 0.1581 2.4209 0.4671 1.4671 0.9672 2.4209 3.372 3.372 2.7543 2.1119 3.0633 2.3942 -6.3988 2.7032 -6.8055 -6.0624 -5.1963 0.8248 4.3505 2.0341 -4.7351 -6.8988 5.3286 -3.757 -0.1534 5.9978 -1.4406 -6.8988 -3.448 6.9759 -2.1097 -1.7496 -7.8988 7.645 -6.3988 -8.3988 -1.0804 1.674 8.6232 -6.3988 -5.3988 -9.3988 -7.8988 -0.1023 -1.3895 -4.8988 -6.8988 -9.8988 -8.3988 0.5668 -0.7203 -9.3988 0.2578 -3.8988 -2.3988 1.5196 -0.1519 -0.4083 1.8086 -0.1393 0.5319 1.4023 2.0736 1.884 2.6731 3.9886 3.5009 3.5009 3.9886 3.4782 2.0125 1.8468 0.7189 4.4563 -6.0611 3.0849 3.2506 -7.3424 -7.1699 -6.5231 -5.6979 -4.9441 -4.6067 1.4387 0.8464 1.6524 1.4866 5.9351 -3.1505 6.23 5.472 -5.7788 -1.249 -6.2788 -3.2794 -0.0475 -4.0619 -3.4696 6.7436 7.5017 6.2441 5.2228 -8.4814 -7.7911 -2.1313 -2.297 7.8773 7.1192 -7.2088 -2.2782 8.3909 9.149 -6.0888 -5.5064 -4.8162 -9.7088 -7.2788 0.0893 -1.9959 1.5681 2.5894 0.2809 0.5042 -4.7911 -5.4814 9.8988 9.1007 -10.5188 -8.0888 1.1733 -0.9119 -9.7088 0.6727 -4.0064 -3.3162 -6.7088 -1.2788 -2.2088 -1.2788 -2.2088 5 6 5 5 6 5 6 5 8 8 8 8 6 8 8 8 8 8 8 8 8 30 32 41 43 53 54 57 58 66 66 67 67 70 72 73 74 75 78 79 80 81 35 40 16 52 21 19 20 18 72 73 74 75 23 78 79 80 81 82 82 83 83 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C58000306000000000000000014000001E00100800000C28E19806310883C00200A80221D23C000200012000000888818800880A703680913194600026B6009888079899808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-1-[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]prolyl]prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FYSKZKQBTVLYEQ-FSLKYBNLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1187.65636121 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C56H85N17O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1188.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 474 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1187.65636121 85 9 9 0 0 0 0 0 1 -1