36511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 16 8 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 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 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 44 44 44 46 47 47 47 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 56 56 56 57 57 58 58 58 59 59 59 62 62 62 63 63 63 65 65 65 68 68 69 69 69 70 70 70 71 71 71 71 72 72 73 73 73 74 74 75 75 77 77 79 79 79 80 80 80 81 81 82 82 83 83 83 85 85 85 86 87 87 87 88 88 89 89 91 91 92 92 93 93 94 95 95 95 91 95 42 43 45 46 55 60 61 66 67 76 78 84 90 33 36 42 34 41 46 40 43 113 45 49 117 48 127 128 55 58 135 54 137 138 57 64 61 63 143 60 145 146 64 149 150 64 151 152 67 69 153 66 155 156 72 84 165 76 83 172 78 85 178 90 189 190 35 45 96 38 43 97 37 98 99 37 100 101 102 103 39 104 105 41 106 107 42 44 108 109 110 47 111 112 48 51 114 115 50 116 52 55 118 53 119 120 54 121 122 56 123 124 57 125 126 129 130 60 131 132 133 134 59 61 136 62 139 140 66 141 142 65 67 144 68 147 148 74 75 70 76 154 77 157 158 72 73 159 160 78 161 79 80 162 81 163 82 164 88 89 166 167 168 169 170 171 86 173 86 174 84 175 176 87 90 177 179 91 180 181 92 182 93 183 184 185 94 186 94 187 188 191 192 193 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 33 15 35 45 96 1 1 34 16 38 43 97 1 1 40 17 44 42 108 2 1 48 19 50 46 116 2 1 49 18 52 55 118 1 1 58 20 59 61 136 1 1 63 23 65 67 144 1 1 69 27 70 76 154 1 1 72 29 71 78 161 1 1 85 31 87 90 177 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 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15.5273 17.2594 19.0038 13.7953 13.7953 17.2594 12.9292 14.6613 11.1972 18.8228 10.3312 14.6613 11.1972 10.3312 10.3312 11.1972 7.7331 6.8671 7.7331 9.4651 11.1972 9.4651 11.1972 6.001 8.5991 6.8671 9.4651 11.1972 7.7331 7.7331 4.269 10.3312 4.269 10.3312 12.0632 3.403 3.403 10.3312 12.0632 11.1972 2.5369 19.0239 21.8319 18.4759 19.0311 21.0757 20.989 19.8825 20.6405 23.5359 23.9508 23.8598 23.3046 21.6536 22.4533 21.6953 21.3185 22.0982 20.8111 23.2467 22.4671 19.8149 17.2594 16.9303 18.6276 19.3557 23.0127 23.7924 16.1813 15.7828 18.0831 18.1664 21.2027 20.2217 24.9409 24.1613 17.4714 17.8699 19.5178 19.4345 14.6613 14.3322 25.7851 25.0666 13.1847 13.5832 15.2719 14.8733 12.0632 11.1972 18.1254 18.6623 10.1191 9.7206 20.0695 20.1817 18.4871 17.6184 9.7942 10.8681 15.5273 16.0643 11.4092 11.8078 7.9451 8.3437 6.3301 7.7331 8.9282 11.7341 6.3301 8.9091 9.136 8.2891 7.1771 6.3301 6.5571 8.5991 8.9282 11.7341 7.1225 7.521 4.269 5.135 10.3312 4.8796 4.481 9.7942 12.6002 2.7924 3.1909 9.7942 12.6002 11.1972 2 2.5369 2.8469 2 2.2269 5.7486 -1.1974 -0.9395 -1.7514 0.4329 -4.2514 0.2486 -1.7514 -6.2514 -1.2514 1.2486 4.2486 1.7486 1.7486 -2.8447 1.4509 -0.5794 -3.2514 3.069 -2.7514 -2.9469 4.5825 -3.2514 0.2486 5.6005 6.305 -1.2514 -6.2514 1.7486 -0.2514 2.7486 3.2486 -3.2514 0.7078 -4.246 -3.5878 -4.4539 1.1145 2.109 -1.5575 2.317 -1.8665 -0.2704 -2.2267 -2.7514 1.3464 -1.9176 2.1554 -2.7514 2.0509 -2.5868 -1.7514 2.8599 -2.2778 -3.2514 -1.2514 3.7734 -3.2514 -4.2514 -0.2514 -2.7514 -4.7514 -2.7514 5.496 -3.2514 -5.7514 -1.7514 -4.2514 -0.2514 0.2486 3.2486 2.7486 4.2486 -4.7514 -4.7514 0.2486 1.2486 3.2486 4.7486 4.7486 -5.7514 -5.7514 0.2486 1.2486 3.2486 -6.2514 4.2486 1.7486 1.7486 2.7486 4.7486 2.7486 2.7486 3.2486 6.2486 -2.6323 0.5473 -4.246 -4.8626 -3.9523 -3.1271 -5.0435 -4.706 0.5249 1.2434 2.109 2.7256 -1.3659 2.9066 2.5691 -2.6084 -2.7741 -0.1645 -1.5359 -1.3702 2.657 -3.8714 -2.4414 1.7791 1.4549 -2.9685 -3.1342 -1.1688 -1.8591 3.2066 2.4139 3.1338 3.5706 -1.896 -1.7303 -1.834 -1.1438 3.4268 4.2194 -2.1314 -3.5614 -2.7553 -3.5533 -4.1438 -4.834 -4.8591 -4.1688 -3.8714 -3.3714 0.8686 -0.0614 -2.6688 -3.3591 6.1669 5.099 6.8714 6.2402 -1.5614 -0.5614 -6.8714 -5.9414 -0.334 0.3562 2.666 3.3562 2.4386 4.8686 -4.4414 -4.4414 1.4386 4.2116 5.0586 5.2855 5.2855 5.0586 4.2116 -0.8714 -6.0614 -6.0614 0.3562 -0.334 2.6286 2.1286 -6.8714 4.1409 4.8312 1.4386 1.4386 4.8562 4.166 3.0586 3.0586 3.8686 2.9386 3.8686 6.7855 6.5586 5.7116 5 5 5 6 6 5 5 8 8 6 6 8 8 8 8 8 8 6 8 8 8 8 33 34 40 48 49 58 63 68 68 69 72 74 75 77 77 81 82 85 88 89 92 93 45 43 17 19 18 20 23 74 75 27 29 81 82 88 89 86 86 31 92 93 94 94 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2620 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 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00400000000000000000000000000162C00000306000000000000000014000001E04100000000D28C5D804B30083C00008A80221523400020001200010088881880088086032A091319420002096008888071C8B808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(1S)-4-amino-1-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]pentanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-<I>N</I>-[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-N-[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]pentanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]prolyl]amino]hexanoyl]prolyl]amino]-N-[(1S)-4-amino-1-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-4-keto-butyl]glutaramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ADNPLDHMAVUMIW-CUZNLEPHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1346.72814643 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C63H98N18O13S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1347.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 544 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1346.72814643 95 10 10 0 0 0 0 0 1 -1