71460253 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 32 32 32 32 33 33 34 34 34 35 35 35 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 44 44 46 46 47 47 47 48 49 50 50 50 51 51 51 52 54 54 54 55 55 56 56 56 57 57 57 59 59 59 60 60 61 61 61 62 62 62 64 64 66 66 68 68 69 69 70 70 70 71 73 73 75 75 75 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 88 88 89 89 90 91 91 92 92 94 94 94 36 43 45 48 53 58 63 65 68 159 67 72 74 76 93 177 35 36 103 33 48 104 37 53 114 45 47 118 43 51 121 49 52 125 57 58 136 55 63 137 54 65 138 50 72 140 46 77 141 67 153 154 70 155 156 74 157 158 76 164 165 77 166 167 77 94 33 34 95 96 36 97 40 41 98 39 43 99 38 45 100 42 101 102 46 105 106 107 108 109 110 111 112 44 52 49 60 115 116 56 58 113 55 64 53 61 117 59 67 119 120 62 63 122 123 124 74 126 127 65 68 128 69 129 130 66 131 76 132 133 73 134 135 71 139 71 142 143 144 78 79 72 75 145 146 80 81 82 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11.667 7.6784 16.849 15.2433 14.65 8.3463 9.2679 8.7286 8.5642 12.5808 13.0596 12.325 11.268 10.3925 10.3451 16.6099 16.7176 6.9669 7.1313 18.9706 15.2785 5.4388 16.1568 6.4173 11.6708 9.6848 9.8492 15.1458 17.1949 17.7881 13.689 4.9561 5.5493 13.1409 19.5556 20.1489 10.9667 11.5599 14.3569 11.5063 12.4279 13.1409 17.6392 8.4312 11.738 14.7392 14.5748 18.189 11.738 19.8178 19.6535 3.4818 4.0604 10.071 9.4924 4.4749 5.4957 17.4319 17.2105 18.6561 18.8776 13.7171 1.8966 2.4752 8.4858 7.9072 21.0168 21.2383 7.0533 8.074 1.3933 17.5677 20.2348 7.4039 17.0644 19.7315 5.9718 5.0963 5.0489 18.4423 7.7926 6.2234 -2.0895 4.6092 -2.8338 1.0939 1.5514 -0.4753 2.3763 8.2501 -6.0172 1.3001 -2.6276 -11.7204 6.6359 5.1473 -3.9906 -1.5514 7.9183 -6.0124 -0.0628 2.7082 1.2196 -5.4792 10.0255 9.4069 -7.3802 0.7621 -3.1657 11.7204 10.5636 6.304 6.0978 7.2546 7.3802 6.8421 -3.2462 -3.4525 8.3307 7.4608 7.9988 -4.403 7.174 -4.7077 -2.2957 9.075 -0.6009 4.403 -5.7077 -4.5286 7.7121 -5.2077 -3.7843 1.0133 3.4525 -0.3947 0.6815 0.1434 6.7615 -4.2077 -4.3224 0.0628 1.7576 -6.2077 0.4753 -4.7077 8.4564 1.632 6.5553 -7.174 -5.7077 -6.2234 -0.1434 0.5558 -7.9183 -3.3719 10.7698 7.2996 5.6048 -1.0939 0.6009 -8.8688 7.0934 5.3986 -1.3001 0.3947 6.1429 -9.075 -9.6131 -0.5558 -10.0255 -10.5636 -10.7698 11.3079 5.6844 6.2167 5.97 7.8439 6.7909 -3.1184 -2.8328 -3.3651 6.0466 5.0194 8.0387 8.8186 6.8541 7.5886 8.0674 8.4129 8.4603 7.5848 -1.0624 -4.5799 9.367 8.5871 -4.9901 -1.6793 8.3014 -5.2077 8.5076 0.5519 3.7445 2.9646 -6.6018 -1.0144 -0.482 0.0922 6.1419 6.6742 -3.5877 -4.9421 -4.4098 -0.5568 -0.0245 -0.6521 2.836 1.8089 -6.8277 -5.607 10.1534 -4.3977 1.34 2.1199 -6.7125 -6.0177 -8.2103 -7.4304 7.8889 5.1433 -1.5554 1.1902 9.8684 9.5347 -7.9695 -6.9187 1.3514 0.3006 2.9656 7.5549 4.8093 -1.8895 0.8562 -2.5764 -3.6271 12.1818 11.8482 6.015 -8.6136 -9.4852 -0.6837 -10.1534 -11.0251 11.722 11.7694 10.8939 -12.1818 8 8 6 6 5 8 8 8 8 6 8 6 5 5 6 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 20 20 33 35 37 42 42 44 44 47 49 50 51 54 57 60 64 66 69 69 70 73 73 78 79 80 81 82 82 83 84 85 86 88 89 91 92 49 52 16 15 17 44 52 49 60 18 64 24 19 23 21 66 71 71 78 79 27 80 81 83 84 85 86 88 89 87 87 90 90 91 92 93 93 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2600 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 38 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]-3-[(N'-methylcarbamimidoyl)amino]propyl]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)-4-[[amino(methylimino)methyl]amino]-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-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>)-1-[[(2<I>S</I>)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[(<I>N</I>&apos;-methylcarbamimidoyl)amino]-1-oxobutan-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)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-[(N'-methylcarbamimidoyl)amino]-1-oxobutan-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)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-[(N'-methylcarbamimidoyl)amino]-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]-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)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-3-[(N'-methylamidino)amino]propyl]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/C63H83N17O14/c1-34(2)24-45(58(90)74-43(22-23-70-63(68)69-3)57(89)75-44(54(67)86)26-35-12-6-4-7-13-35)73-53(85)32-72-56(88)46(27-36-14-8-5-9-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-11-10-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-18-20-39(82)21-19-37/h4-21,31,34,41,43-50,71,81-82H,22-30,32-33,64H2,1-3H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H3,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GAXHXEGVHCFRBQ-INXYWQKQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1301.63054039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C63H83N17O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1302.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CCNC(=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](CCNC(=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 1301.63054039 94 9 9 0 0 0 0 0 1 -1