71461936 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 8 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 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 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 9 10 10 11 12 13 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 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 39 39 39 40 40 40 41 41 41 43 43 43 44 44 45 45 46 46 46 47 48 48 50 50 50 51 51 51 52 52 53 54 54 54 55 56 56 56 58 58 58 59 59 59 61 61 61 62 62 64 64 64 66 66 68 68 69 69 70 70 71 71 71 72 72 73 77 77 77 78 78 79 79 81 81 82 82 83 83 84 84 85 85 86 87 87 88 88 89 90 90 91 91 92 92 92 93 93 94 94 37 42 47 49 57 60 63 65 67 69 163 74 76 80 95 180 35 37 103 32 47 106 42 46 119 41 57 121 49 50 127 53 55 130 45 75 134 52 63 137 58 60 141 56 67 142 54 74 144 65 154 155 71 160 161 76 164 165 75 166 167 75 92 80 170 171 33 37 96 34 97 98 39 40 99 36 42 100 38 101 102 45 104 105 107 108 109 110 111 112 43 49 113 44 114 115 48 55 116 117 51 65 118 52 53 62 59 60 120 66 122 123 124 125 68 57 64 126 128 61 63 129 67 69 131 76 132 133 72 135 136 70 138 80 139 140 78 79 73 143 145 146 73 147 74 77 148 81 82 149 83 150 151 84 152 85 153 87 156 88 157 90 91 86 158 86 159 162 89 168 89 169 172 93 173 94 174 175 176 177 95 178 95 179 2 2 2 2 2 2 2 2 2 1 1 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 1 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 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 2 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 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 32 16 33 37 96 1 1 35 15 36 42 100 1 1 41 18 43 49 113 1 1 46 17 51 65 118 1 1 50 19 59 60 120 1 1 54 25 64 57 126 2 1 56 24 61 63 129 1 1 58 23 69 67 131 2 1 71 27 74 77 148 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 9.828 6.5819 11.5209 17.5315 18.1994 15.8386 9.6104 3.5998 12.5925 13.5244 19.8922 16.8171 19.1779 18.0282 8.5389 9.8746 6.2247 16.9102 15.8852 14.9532 7.1567 10.8996 14.5495 12.2353 18.2459 4.889 17.6245 18.4635 6.7995 8.4458 20.8242 10.1852 11.1637 11.4744 7.871 8.1817 9.5174 7.5138 12.4529 10.8066 16.2423 6.8925 15.2638 14.9532 7.8245 5.2462 10.5424 14.007 16.553 16.1958 4.9355 10.2317 14.007 18.5565 15.5368 11.2568 17.8887 13.8816 17.1743 15.528 10.9461 13.1409 10.5889 19.535 4.5783 3.957 12.9031 13.1409 14.1923 12.2749 18.6031 9.9676 12.2749 18.9137 7.4673 17.485 19.2709 3.2892 3.6464 19.8457 9.6569 9.2998 18.9602 2.3107 2.6678 2 8.6784 8.3212 8.0106 17.9817 19.6281 8.7565 17.6711 19.3174 18.3389 9.5786 11.1843 11.7776 11.667 7.6784 8.7286 8.5642 8.3463 6.9669 7.1313 9.2679 12.5808 13.0596 12.325 11.268 10.3925 10.3451 16.849 15.2433 14.65 8.3714 8.2071 5.4388 6.4173 16.6099 16.7176 4.9561 5.5493 9.6848 9.8492 18.9706 15.2785 16.1568 11.6708 15.1458 13.689 17.1949 17.7881 6.55 10.9667 11.5599 11.5063 13.1409 19.5556 20.1489 14.3569 12.4279 13.1409 17.6392 14.7392 14.5748 11.738 18.189 11.738 19.8178 19.6535 3.4818 4.0604 4.4749 5.4957 10.071 9.4924 1.8966 2.4752 17.4319 17.2105 1.3933 13.7171 18.6561 18.8776 6.9921 6.1928 8.4858 7.9072 21.0168 21.2383 7.4039 17.5677 20.2348 9.3458 8.9491 8.1672 17.0644 19.7315 18.4423 7.3566 5.7874 4.1731 -2.5256 -3.2699 0.6578 1.1154 7.8141 -0.9113 1.9402 -6.4533 0.8641 -3.0637 -12.1564 6.1998 4.7112 7.4822 -4.4266 -1.9875 -6.4485 10.3338 2.2721 -0.4989 0.7835 -5.9152 8.9708 -7.8163 0.326 12.0286 11.4905 -3.6018 5.6617 5.868 6.8185 6.9441 7.8946 6.406 8.6389 7.0247 7.5628 -3.6823 6.7379 -3.8886 -4.8391 9.5895 7.276 3.9669 -5.1438 -2.7318 -1.037 6.3255 3.0164 -6.1438 -4.9647 -5.6438 0.5773 -4.2204 0.2454 -0.8308 -0.2927 -0.3733 -4.6438 1.3216 -4.7585 8.0203 6.1192 0.0392 -6.6438 1.1959 -5.1438 -7.61 -0.5795 -6.1438 -6.6595 11.2843 0.1198 -8.3544 6.8635 5.1687 -3.808 -1.53 0.1648 -9.3049 6.6573 4.9625 5.7068 -1.7362 -0.0414 -0.9919 -9.5111 -10.0492 12.441 -10.4616 -10.9997 -11.2059 5.5339 5.2483 5.7806 7.4078 6.3548 7.6026 8.3825 5.6105 8.931 8.151 4.5834 6.418 7.1525 7.6314 7.9768 8.0242 7.1487 -3.5545 -3.2689 -3.8012 9.2974 10.0774 7.8653 8.0715 -1.4984 -5.016 5.7058 6.2381 3.3084 2.5285 -5.4262 -2.1154 -5.6438 0.1158 -7.0378 -0.3439 -1.4504 -0.9181 10.2059 -0.9929 -0.4606 2.3999 -4.0238 -5.3782 -4.8458 -1.0882 1.3728 -7.2638 -6.0431 0.9039 1.6838 -4.8338 -7.1486 -6.4538 -8.6464 -7.8664 7.4529 4.7072 9.4323 9.0987 -1.9915 0.7542 7.1188 4.3732 -8.4056 -7.3548 5.579 2.5295 0.9153 -0.1355 12.6179 11.9007 -2.3255 0.4201 -3.0124 -4.0632 -1.1198 -9.0496 -9.9213 12.2484 13.0303 12.6336 -10.5895 -11.4612 -12.6179 8 8 6 6 5 8 8 5 8 8 6 8 6 5 6 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 20 20 32 35 41 44 44 46 48 48 50 53 54 56 58 62 66 66 68 70 71 72 72 78 79 81 82 83 83 84 85 87 88 90 91 93 94 53 55 16 15 18 48 55 17 53 62 19 68 25 24 23 70 78 79 73 73 27 81 82 84 85 87 88 90 91 86 86 89 89 93 94 95 95 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063FC6F2C99200A8033577740082802131222009D9A1BE6C988A76FEC2D9B394700866F613D8D8079DC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-[(N'-methylcarbamimidoyl)amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-[[amino(methylimino)methyl]amino]-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-4-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(<I>N</I>&apos;-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2<I>R</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-4-[(N'-methylamidino)amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C64H85N17O14/c1-35(2)25-46(59(91)75-44(19-12-24-71-64(69)70-3)58(90)76-45(55(68)87)27-36-13-6-4-7-14-36)74-54(86)33-73-57(89)47(28-37-15-8-5-9-16-37)78-63(95)51(34-82)81-62(94)50(31-53(67)85)80-60(92)48(29-39-32-72-43-18-11-10-17-41(39)43)79-61(93)49(30-52(66)84)77-56(88)42(65)26-38-20-22-40(83)23-21-38/h4-11,13-18,20-23,32,35,42,44-51,72,82-83H,12,19,24-31,33-34,65H2,1-3H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,73,89)(H,74,86)(H,75,91)(H,76,90)(H,77,88)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H3,69,70,71)/t42-,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YZXVMOOMKNHPNU-OPOFVLAOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1315.64619045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C64H85N17O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1316.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 524 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1315.64619045 95 9 9 0 0 0 0 0 1 -1