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-8.4722 -20.6723 17.4765 19.7434 -23.2466 -28.4334 -26.9334 17.8889 -8.7812 -9.1413 18.427 -20.3633 19.7434 20.2434 18.6332 20.2434 -27.9334 -26.4334 -10.7886 -26.9334 -19.025 19.7434 -18.3559 -10.4796 -11.7667 20.2434 21.7434 -18.6649 -9.5014 22.7434 20.2434 -13.414 -15.7304 -16.7086 19.7434 21.2434 23.2434 -14.0832 -15.4214 -13.723 -9.1924 20.2434 21.7434 22.7434 -14.4433 24.2434 21.2434 24.7434 -14.4662 24.2434 21.7489 -14.1343 22.407 24.7434 26.2434 27.2434 27.7434 24.2434 28.7434 27.2434 27.7434 28.7434 30.2434 27.7434 28.7434 29.2434 30.2434 28.7434 29.2434 30.7434 30.7434 30.2434 31.7434 31.7434 32.2434 6.9894 9.2196 8.603 9.0631 9.4006 7.4842 8.3094 9.768 8.0757 7.588 7.588 8.0757 5.723 8.9035 9.6926 -29.3143 -30.928 -31.5446 5.2985 4.9148 4.3225 5.7985 -31.7255 -31.388 -30.6343 -29.8091 -2.8669 -5.0469 -4.5592 11.5534 -4.5592 -5.0469 -2.9423 -3.7314 6.4185 7.1902 4.6491 5.2414 10.2685 10.2685 8.1891 9.5194 -28.0479 -1.0815 9.6678 11.7184 11.7184 6.3374 7.1085 7.7285 7.1085 6.1455 5.2985 5.0716 3.6277 3.0354 -29.1234 -30.5534 12.5534 3.4185 4.4185 -29.2904 -29.4561 -2.3664 -2.3664 -28.5411 -27.8508 1.7285 8.4478 7.6898 -0.0815 2.1336 2.1336 10.6358 11.326 -4.4458 -27.6234 -27.0698 1.9185 10.2911 11.1667 11.2126 10.9814 10.5833 9.8021 6.0284 -3.1155 1.2985 8.0654 8.8234 3.5835 3.5835 3.7552 9.8511 9.1608 7.6014 9.3509 2.1336 2.1336 -26.9334 -26.3134 -26.9334 -27.8965 -28.7434 -28.9704 -1.9382 -2.5306 14.326 13.6358 2.6085 3.2285 2.6085 1.6455 0.7985 0.5716 -29.1234 10.0951 9.337 -25.0077 -30.2434 5.9952 5.4028 7.5279 7.6936 -29.8752 -27.2066 -0.0815 -2.5115 8.2706 3.5835 3.5835 5.7294 6.3218 8.4391 -31.516 -30.8258 8.6234 9.5534 13.9334 -25.8947 -25.1135 -24.7154 10.0468 -25.1366 9.5282 8.7701 -5.3692 7.1087 -29.3746 -26.706 0.7285 -1.7015 4.708 4.1157 -30.8508 -31.5411 -27.79 9.1457 9.9037 16.0534 1.4467 2.468 -6.079 -5.321 2.9185 1.9885 -30.2434 1.0866 -23.1061 4.4423 5.0346 14.7685 14.7685 11.1754 10.4174 -29.1234 -1.0734 -0.8502 -23.9884 -24.1541 17.0534 -28.5411 -27.8508 -22.128 10.793 11.551 -0.2015 3.2509 3.0276 -22.5559 -22.3902 12.4922 11.6941 17.9334 -7.3024 14.7316 12.132 18.1608 18.8511 -8.2806 16.0084 -20.0658 -33.5534 12.7118 12.4885 17.3486 18.4334 20.326 19.6358 -29.0534 -26.6234 18.0167 -8.1916 -8.9728 -9.3709 -29.7434 18.8884 -20.9529 -20.1717 -19.7736 -20.1947 20.7184 20.7184 19.2225 20.5534 -28.2434 -25.8134 -10.3111 -10.9802 -26.6234 19.2685 19.2685 -22.7691 -18.1643 19.1234 21.5534 -11.0935 -10.5012 -19.0466 -19.2123 -17.1861 -8.8875 -9.4798 22.4334 -12.2443 -12.9992 -15.124 19.1234 21.5534 23.7184 23.7184 -15.2529 -16.0354 -15.4431 22.9334 -13.1034 -14.243 21.5534 21.5534 19.9334 22.3634 -18.1873 -13.8293 -14.4216 20.0534 21.5534 25.0534 23.7685 23.7685 23.7566 21.334 -8.0227 26.0534 22.4718 25.2184 25.2184 -14.719 26.9334 27.1608 27.8511 -12.9645 28.3634 29.326 28.6358 27.1234 25.3634 29.326 28.6358 26.6234 30.2434 30.8634 30.2434 28.4334 29.8634 28.6608 29.3511 29.8634 29.5534 30.4334 30.4334 30.826 30.1358 32.0534 32.0534 28.1234 29.0534 31.3634 33.5534 8 8 8 8 8 8 6 5 5 5 6 6 5 6 5 6 6 6 5 6 5 8 8 8 8 5 5 5 8 8 8 8 6 8 8 8 8 5 6 6 8 8 8 8 5 8 8 8 6 5 8 8 8 8 8 6 8 8 5 6 8 8 5 6 5 8 8 8 8 8 6 5 5 5 8 8 5 8 8 8 8 96 96 109 109 111 111 116 120 125 127 129 133 137 145 148 149 154 158 159 163 174 179 179 180 180 183 193 194 198 199 201 202 205 213 214 215 216 223 226 231 234 234 240 240 241 244 244 246 248 249 250 253 254 255 258 263 264 265 266 270 273 273 277 279 280 282 283 289 290 291 295 303 308 312 314 314 316 317 318 320 321 243 246 291 300 298 300 123 135 65 143 62 150 68 66 72 70 73 67 69 74 71 198 199 201 202 78 82 77 213 214 215 216 84 220 220 219 219 90 91 87 240 243 246 250 98 253 254 255 94 99 258 264 265 262 262 102 267 267 100 103 282 283 106 104 105 289 290 294 294 298 110 112 113 114 317 318 115 320 321 322 322 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 148 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00400000000000000000000000000162C58B163060C183000000005801FC00001E04100800000D2CE5DE06BFDEF7C99208A80335F77C0082802DB132B009D9A1BE7C988A7EFEE2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-[[(1S)-2-[[(1S)-1-benzyl-2-[(2S)-2-[[(1S)-1-[[(1S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimidamido-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-3-carboxy-1-oxopropyl]amino]-4-carboxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-6-amino-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-6-amino-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-4-carboxy-1-[[(1<I>S</I>)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-5-oxidanyl-1,5-bis(oxidanylidene)-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-carboxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]prolyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-4-keto-butanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-[[(1S)-2-[[(1S)-1-benzyl-2-[(2S)-2-[[(1S)-1-[[(1S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenyl-ethyl]carbamoyl]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,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-,166-,167-,168-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDLFZVILOHSSID-OVLDLUHVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -19.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4540.2660828 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C207H308N56O58S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4541 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C4CCCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C7CCCN7C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1860 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4538.2593732 322 36 36 0 0 0 0 0 1 -1