71460254 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 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 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 2 3 4 5 6 7 7 8 9 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 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 31 15 30 36 92 1 1 33 16 34 40 94 1 1 41 18 48 51 105 1 1 42 17 53 56 106 1 1 43 21 54 46 107 2 1 47 22 57 60 112 1 1 50 20 64 59 115 2 1 61 24 67 73 129 1 1 63 26 70 66 133 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 9.828 17.5315 18.1994 11.5209 15.8386 6.5819 13.5244 12.5925 9.6104 19.8922 16.8171 19.1779 3.5998 18.0282 9.8746 16.9102 8.5389 15.8852 14.9532 14.5495 18.2459 12.2353 10.8996 6.2247 7.5138 17.6245 18.4635 20.8242 4.889 11.1637 10.1852 11.4744 16.2423 15.2638 14.9532 9.5174 12.4529 10.8066 14.007 16.553 16.1958 7.871 18.5565 14.007 15.5368 17.8887 11.2568 17.1743 10.5424 13.8816 15.528 13.1409 8.1817 19.535 10.2317 6.8925 10.9461 13.1409 12.9031 10.5889 5.2462 12.2749 18.6031 14.1923 12.2749 18.9137 4.9355 9.9676 17.485 19.2709 19.8457 3.957 4.5783 18.9602 9.6569 9.2998 3.2892 3.6464 8.6784 8.3212 17.9817 19.6281 8.0106 2.3107 2.6678 17.6711 19.3174 2 18.3389 11.1843 11.7776 9.5786 11.667 16.849 15.2433 14.65 12.5808 13.0596 12.325 11.268 10.3925 10.3451 9.2679 16.7176 16.6099 7.6784 18.9706 8.3463 15.2785 16.1568 15.1458 11.6708 17.1949 17.7881 13.689 13.1409 8.7286 8.5642 19.5556 20.1489 9.6848 9.8492 14.3569 10.9667 11.5599 17.6392 13.1409 12.4279 5.4388 11.5063 6.4173 11.738 18.189 14.7392 14.5748 11.738 4.9561 5.5493 19.8178 19.6535 7.7065 6.9072 10.071 9.4924 17.4319 17.2105 18.6561 18.8776 13.7171 3.4818 4.0604 21.0168 21.2383 8.4858 7.9072 17.5677 20.2348 7.4039 4.4749 5.4957 1.8966 2.4752 17.0644 19.7315 1.3933 18.4423 8.9494 -0.9328 -1.6771 5.7659 2.2507 7.3802 3.533 0.6815 2.7082 -4.8605 2.4569 -1.4708 9.4069 -10.5636 6.304 -2.8338 7.7926 -0.3947 -4.8557 1.0939 -4.3224 2.3763 3.8649 9.075 10.2318 -6.2234 1.9188 -2.0089 10.5636 7.4608 7.2546 8.4113 -2.0895 -2.2957 -3.2462 7.9988 8.6175 9.1556 -3.551 -1.139 0.5558 8.5369 -3.3719 -4.551 -4.051 -2.6276 2.1701 0.7621 5.5597 1.8382 1.3001 -3.051 9.4875 -3.1657 4.6092 8.3307 1.2196 -5.051 1.632 2.9144 8.8688 -3.551 -6.0172 2.7887 -4.551 -5.0667 7.9183 1.0133 1.7126 -6.7615 -2.2152 7.7121 9.6131 -7.7121 0.0628 1.7576 8.4564 6.7615 -0.1434 1.5514 -7.9183 -8.4564 0.6009 8.2501 6.5553 -8.8688 -9.4069 7.2996 -9.6131 6.8411 7.3734 7.1267 9.0006 -1.9616 -1.6761 -2.2084 8.0108 8.7454 9.2242 9.5696 9.6171 8.7415 6.1762 -3.4231 0.0944 7.9476 -3.8334 7.2033 -0.5225 -4.051 -5.445 1.7086 0.1424 0.6747 1.2489 -2.431 9.1954 9.9754 -3.7853 -3.253 4.9012 4.1213 0.5046 0.5999 1.1322 -4.4503 -5.671 2.9656 9.4581 3.9928 9.6643 -3.241 -5.5558 2.4967 3.2766 -4.861 7.2986 7.8309 -7.0536 -6.2736 10.8211 10.1039 -0.3986 2.347 -6.8128 -5.762 2.5081 1.4573 4.1224 9.0457 6.3001 -1.4196 -2.4704 -0.7327 2.0129 -7.4568 -8.3285 0.473 11.0251 10.6915 8.7116 5.966 -8.9966 -9.8684 7.1718 -11.0251 8 8 6 5 8 8 8 8 6 6 6 8 5 6 8 8 5 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 31 33 35 35 39 39 41 42 43 44 47 50 52 58 61 62 63 68 68 72 72 74 74 75 76 77 78 79 80 81 82 84 85 86 87 44 45 15 16 39 45 44 52 18 17 21 58 22 20 62 65 24 65 26 75 76 77 78 81 82 79 80 84 85 83 83 86 87 88 88 89 89 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2420 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 17 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063EC6F2C99200A8033577540082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000040000000000000000 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)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(aminomethyl)-2-oxo-ethyl]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-[[(2S)-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)-3-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-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-[[(2S)-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>)-3-amino-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-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>S</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)-3-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-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-[[(2S)-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)-3-azanyl-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan-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-[[(2S)-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)-2-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-1-(aminomethyl)-2-keto-ethyl]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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C60H77N15O14/c1-32(2)21-42(55(84)74-47(28-61)59(88)69-41(52(65)81)23-33-11-5-3-6-12-33)68-51(80)30-67-54(83)43(24-34-13-7-4-8-14-34)71-60(89)48(31-76)75-58(87)46(27-50(64)79)73-56(85)44(25-36-29-66-40-16-10-9-15-38(36)40)72-57(86)45(26-49(63)78)70-53(82)39(62)22-35-17-19-37(77)20-18-35/h3-20,29,32,39,41-48,66,76-77H,21-28,30-31,61-62H2,1-2H3,(H2,63,78)(H2,64,79)(H2,65,81)(H,67,83)(H,68,80)(H,69,88)(H,70,82)(H,71,89)(H,72,86)(H,73,85)(H,74,84)(H,75,87)/t39-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HTIXSPCSTQKIDF-XCLFSWKQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1231.57744219 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C60H77N15O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1232.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CN)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](CN)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 2021.05.07 500 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1231.57744219 89 9 9 0 0 0 0 0 1 -1