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158 162 88 163 88 164 89 167 90 168 169 91 170 91 171 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 1 1 1 1 1 1 1 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 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 2 1 1 1 2 1 1 1 1 1 2 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 2 1 1 2 1 1 1 30 16 31 34 92 1 1 33 15 35 41 96 1 1 36 18 40 45 101 1 1 43 17 53 65 112 1 1 47 19 57 58 114 1 1 49 24 61 55 118 2 1 54 23 60 62 123 1 1 56 22 67 64 127 2 1 69 27 74 71 145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 9.828 6.5819 17.5315 11.5209 18.1994 15.8386 9.6104 12.5925 3.5998 13.5244 19.8922 16.8171 19.1779 18.0282 8.5389 9.8746 6.2247 16.9102 15.8852 14.9532 10.8996 14.5495 12.2353 18.2459 7.1567 4.889 17.6245 18.4635 20.8242 10.1852 11.1637 11.4744 7.871 9.5174 8.1817 16.2423 12.4529 10.8066 7.5138 15.2638 6.8925 14.9532 5.2462 14.007 16.553 10.5424 16.1958 7.8245 18.5565 14.007 15.5368 10.2317 4.9355 11.2568 17.8887 13.8816 17.1743 15.528 13.1409 10.9461 19.535 10.5889 13.1409 12.9031 4.5783 3.957 14.1923 12.2749 18.6031 12.2749 18.9137 9.9676 17.485 19.2709 19.8457 3.2892 3.6464 9.6569 9.2998 18.9602 2.3107 2.6678 2 8.6784 8.3212 17.9817 19.6281 8.0106 17.6711 19.3174 18.3389 9.5786 11.1843 11.7776 11.667 7.6784 8.7286 8.5642 8.3463 9.2679 16.849 12.5808 13.0596 12.325 11.268 10.3925 10.3451 15.2433 14.65 6.9669 7.1313 5.4388 6.4173 16.6099 16.7176 8.3714 8.2071 18.9706 15.2785 16.1568 9.6848 9.8492 11.6708 4.9561 5.5493 15.1458 13.689 17.1949 17.7881 13.1409 10.9667 11.5599 19.5556 20.1489 11.5063 14.3569 12.4279 17.6392 13.1409 7.3493 6.55 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 17.4319 17.2105 1.8966 2.4752 13.7171 18.6561 18.8776 1.3933 8.4858 7.9072 21.0168 21.2383 17.5677 20.2348 7.4039 17.0644 19.7315 18.4423 8.204 6.6348 -1.6782 5.0205 -2.4225 1.5052 1.9628 -0.0639 8.6615 2.7876 -5.6059 1.7115 -2.2163 -11.309 7.0472 5.5586 8.3296 -3.5792 -1.1401 -5.6011 3.1195 0.3485 1.6309 -5.0678 11.1812 9.8182 -6.9689 1.1734 -2.7543 6.5091 6.7154 7.6659 7.7915 7.2534 8.7421 -2.8349 7.8721 8.4102 9.4864 -3.0411 7.5853 -3.9916 8.1234 -4.2964 -1.8844 4.8143 -0.1896 10.4369 -4.1173 -5.2964 -4.7964 3.8638 7.1729 1.4247 -3.373 1.0928 0.0166 0.5547 -3.7964 0.4742 -3.9111 2.169 -5.7964 0.8866 8.8677 6.9666 2.0433 -4.2964 -6.7626 -5.2964 -5.8121 0.2679 0.9672 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83 83 88 88 89 90 91 91 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2450 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 37 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)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]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-[[(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)-5-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-[[(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>)-5-amino-1-[[(2<I>S</I>)-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-(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)-5-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-[[(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)-5-azanyl-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]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-[[(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)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]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-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H81N15O14/c1-34(2)24-45(58(87)71-43(18-11-23-63)57(86)72-44(54(67)83)26-35-12-5-3-6-13-35)70-53(82)32-69-56(85)46(27-36-14-7-4-8-15-36)74-62(91)50(33-78)77-61(90)49(30-52(66)81)76-59(88)47(28-38-31-68-42-17-10-9-16-40(38)42)75-60(89)48(29-51(65)80)73-55(84)41(64)25-37-19-21-39(79)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,68,78-79H,11,18,23-30,32-33,63-64H2,1-2H3,(H2,65,80)(H2,66,81)(H2,67,83)(H,69,85)(H,70,82)(H,71,87)(H,72,86)(H,73,84)(H,74,91)(H,75,89)(H,76,88)(H,77,90)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRWKLPOVMNOZNU-INXYWQKQSA-N Log P XLogP3 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 1259.60874232 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H81N15O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1260.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C(=O)NC(CCCN)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](CCCN)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 1259.60874232 91 9 9 0 0 0 0 0 1 -1