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2 1 57 26 67 58 135 2 1 59 25 63 72 136 1 1 62 23 77 81 142 1 1 70 28 73 75 157 1 1 74 30 82 71 161 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 14.7078 19.3143 20.0379 20.8891 18.0359 18.5711 17.4398 10.1886 13.2497 21.097 8.1671 15.2712 13.8418 20.3538 14.7078 18.3323 2.4608 21.0085 19.1719 21.4243 22.7912 11.3476 16.4398 8.7023 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66 37 20 19 21 22 56 24 61 60 64 26 25 66 76 23 80 28 30 83 91 92 88 88 95 96 93 94 97 97 99 100 101 101 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2790 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00400000000000000000000000000162C000003060C000000000005801F400001E04100800000D2CC5DE06BECEF3C99604A80335F75C0082802031222008D9A1BE6C980A66FAC291B395700866D611D8D807BFC9E08EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(1S)-2-[[(1R)-2-methoxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-[(2S)-2-[[[(2S)-1-[[(2R)-3-mercapto-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-4-[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[[(2<I>R</I>)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-keto-4-[(2S)-2-[[(1S)-2-keto-2-[[(1R)-2-keto-1-(mercaptomethyl)-2-methoxy-ethyl]amino]-1-methyl-ethyl]carbamoyl]pyrrolidino]butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C70H100N14O16S/c1-9-39(5)58(83-68(97)59(40(6)10-2)82-61(90)47(72)31-43-25-27-45(85)28-26-43)67(96)76-49(23-16-17-29-71)62(91)74-36-55(86)81-57(38(3)4)66(95)78-50(32-42-19-12-11-13-20-42)63(92)77-51(33-44-35-73-48-22-15-14-21-46(44)48)64(93)79-52(34-56(87)88)69(98)84-30-18-24-54(84)65(94)75-41(7)60(89)80-53(37-101)70(99)100-8/h11-15,19-22,25-28,35,38-41,47,49-54,57-59,73,85,101H,9-10,16-18,23-24,29-34,36-37,71-72H2,1-8H3,(H,74,91)(H,75,94)(H,76,96)(H,77,92)(H,78,95)(H,79,93)(H,80,89)(H,81,86)(H,82,90)(H,83,97)(H,87,88)/t39-,40-,41-,47-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UQKJIPWKPZCSOM-HSTUXEOUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1424.71624433 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C70H100N14O16S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1425.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)N4CCCC4C(=O)NC(C)C(=O)NC(CS)C(=O)OC)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@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)OC)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 2021.05.07 464 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1424.71624433 101 13 13 0 0 0 0 0 1 -1