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16.3536 12.651 13.3413 8.0436 14.8536 7.8536 17.2336 17.8536 17.2336 15.1967 15.4236 16.2706 6.3413 5.651 12.651 13.3413 8.0436 6.2336 5.6136 6.2336 15.0436 6.3536 6.9236 9.3162 8.626 3.6136 9.3162 8.626 11.3536 8.9236 6.9236 8.0436 13.3162 12.626 15.6967 16.5436 16.7706 6.9236 6.9236 8.0436 15.0436 8.0436 6.3413 5.651 8.651 9.3413 13.9236 15.626 16.3162 4.7336 4.1136 4.7336 5.6967 6.5436 6.7706 11.151 11.8413 16.8536 9.3162 8.626 10.8162 10.126 14.8536 15.0436 16.3413 15.651 12.651 13.3413 10.5436 8.1136 11.3307 11.8675 13.3162 12.626 10.6136 11.3536 4.3242 6.7468 11.3536 11.3536 8.9236 11.151 11.8413 9.8536 13.9236 15.0436 3.9648 15.626 16.3162 10.6136 18.3536 17.4236 10.4236 11.5436 10.6136 13.0436 10.4236 11.3536 8.9236 17.5436 15.1136 14.4236 18.3536 15.9236 11.5436 10.6136 13.0436 18.3536 8 8 8 8 5 5 5 6 5 6 6 5 5 8 8 5 8 8 6 8 8 5 5 6 6 6 5 6 5 6 8 8 5 8 8 6 5 8 8 8 8 6 5 6 6 8 8 6 5 5 6 5 6 8 8 5 6 8 8 5 8 8 8 8 8 6 8 8 8 8 8 8 101 101 104 104 113 117 119 123 126 132 133 136 144 148 148 150 155 156 160 162 163 165 172 173 174 178 185 195 198 204 207 207 208 210 211 214 216 218 219 221 221 224 226 229 230 237 238 239 241 242 244 252 254 256 257 259 266 272 272 280 281 284 285 289 290 294 300 300 302 303 304 305 281 295 288 295 124 127 61 62 134 63 66 149 65 155 156 158 162 163 71 164 164 70 72 74 73 75 76 77 78 80 210 211 82 218 219 87 84 222 222 237 238 90 89 85 88 256 257 39 92 91 95 94 96 265 265 93 97 284 285 98 288 289 290 292 292 103 302 303 304 305 306 306 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10700 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65 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 2021.10.14 138 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00000000000000000000000000000162C58B163060C183000000000001D400001E00100800000D3CE19E063F9E97C99200A80335F77C0002802DB132A009D981BE78888A7E3EC2D9339470002EF613D8D827BFDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[(1S)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pyrrolidin-1-yl]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxy-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-carboxy-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>)-5-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-4-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-4-amino-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>,3<I>R</I>)-1-[[(2<I>S</I>)-1-[[(2<I>S</I>)-5-amino-1-[[(2<I>S</I>)-5-carbamimidamido-1-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1<I>H</I>-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-1-[(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-5-[[(1S)-2-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-keto-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-keto-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pyrrolidino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(carboxymethyl)-2-keto-ethyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]prolyl]amino]-4-carboxy-butanoyl]amino]propanoyl]prolyl]amino]acetyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C194H294N54O58/c1-17-99(12)154(243-182(297)143-36-25-73-246(143)187(302)115(196)80-104-37-47-110(252)48-38-104)184(299)227-125(28-18-19-67-195)188(303)247-74-26-34-141(247)180(295)224-122(59-64-149(263)264)158(273)217-102(15)186(301)245-72-24-33-140(245)179(294)213-90-147(260)218-120(58-63-148(261)262)163(278)238-136(88-152(269)270)168(283)216-101(14)157(272)241-139(92-250)189(304)248-75-27-35-142(248)181(296)225-124(61-66-151(267)268)165(280)223-123(60-65-150(265)266)166(281)228-127(77-95(4)5)170(285)236-134(86-145(198)258)175(290)221-116(29-20-68-209-191(200)201)160(275)232-131(82-106-41-51-112(254)52-42-106)173(288)233-130(81-105-39-49-111(253)50-40-105)167(282)215-100(13)156(271)240-138(91-249)178(293)231-126(76-94(2)3)169(284)220-117(30-21-69-210-192(202)203)161(276)235-133(85-109-89-208-93-214-109)174(289)234-132(83-107-43-53-113(255)54-44-107)172(287)229-128(78-96(6)7)171(286)237-135(87-146(199)259)176(291)230-129(79-97(8)9)177(292)242-153(98(10)11)183(298)244-155(103(16)251)185(300)226-119(32-23-71-212-194(206)207)159(274)222-121(57-62-144(197)257)164(279)219-118(31-22-70-211-193(204)205)162(277)239-137(190(305)306)84-108-45-55-114(256)56-46-108/h37-56,89,93-103,115-143,153-155,249-256H,17-36,57-88,90-92,195-196H2,1-16H3,(H2,197,257)(H2,198,258)(H2,199,259)(H,208,214)(H,213,294)(H,215,282)(H,216,283)(H,217,273)(H,218,260)(H,219,279)(H,220,284)(H,221,290)(H,222,274)(H,223,280)(H,224,295)(H,225,296)(H,226,300)(H,227,299)(H,228,281)(H,229,287)(H,230,291)(H,231,293)(H,232,275)(H,233,288)(H,234,289)(H,235,276)(H,236,285)(H,237,286)(H,238,278)(H,239,277)(H,240,271)(H,241,272)(H,242,292)(H,243,297)(H,244,298)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,305,306)(H4,200,201,209)(H4,202,203,210)(H4,204,205,211)(H4,206,207,212)/t99-,100-,101-,102-,103+,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-,153-,154-,155-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SSJGXNSABQPEKM-SBUIBGKBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -13.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4310.1783132 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C194H294N54O58 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4311 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CN=CN6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)NC(=O)C9CCCN9C(=O)C(CC1=CC=C(C=C1)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC6=CN=CN6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC1=CC=C(C=C1)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1830 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 4308.1716035 306 37 37 0 0 0 0 0 1 -1