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6 6 6 5 6 6 6 6 8 8 8 8 8 8 90 96 97 102 103 105 112 121 124 128 134 141 142 150 151 160 161 163 170 179 180 186 191 194 195 203 206 206 211 212 214 215 217 224 98 234 110 107 115 126 275 129 135 148 298 313 153 167 165 166 174 187 365 374 201 204 202 205 211 212 214 215 216 216 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000160000000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-10-(4-aminobutyl)-69-(2-amino-2-oxo-ethyl)-19-(3-amino-3-oxo-propyl)-39-(carboxymethyl)-21,27,30,63-tetrakis(3-guanidinopropyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methyl]-16,45,57-triisobutyl-90-isopropyl-48-methyl-13-[(1S)-1-methylpropyl]-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-10-(4-aminobutyl)-69-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-21,27,30,63-tetrakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>R</I>,7<I>S</I>,10<I>S</I>,13<I>S</I>,16<I>S</I>,19<I>S</I>,21<I>S</I>,24<I>R</I>,27<I>S</I>,30<I>S</I>,33<I>S</I>,36<I>S</I>,39<I>S</I>,42<I>R</I>,45<I>S</I>,48<I>S</I>,54<I>R</I>,57<I>S</I>,60<I>R</I>,63<I>S</I>,69<I>S</I>,75<I>S</I>,78<I>R</I>,84<I>S</I>,90<I>S</I>)-10-(4-aminobutyl)-69-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13-[(2<I>S</I>)-butan-2-yl]-21,27,30,63-tetrakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-90-propan-2-yl-2<I>a</I>,3<I>a</I>,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.4<SUP>24,60</SUP>.4<SUP>42,78</SUP>.0<SUP>3,7</SUP>]tetrahectan-33-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-10-(4-aminobutyl)-69-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-21,27,30,63-tetrakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-10-(4-azanylbutyl)-69-(2-azanyl-2-oxidanylidene-ethyl)-19-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-21,27,30,63-tetrakis(3-carbamimidamidopropyl)-36,84-bis(hydroxymethyl)-39-(2-hydroxy-2-oxoethyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontakis(oxidanylidene)-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-10-(4-aminobutyl)-69-(2-amino-2-keto-ethyl)-19-(3-amino-3-keto-propyl)-39-(carboxymethyl)-21,27,30,63-tetrakis(3-guanidinopropyl)-75-(4-hydroxybenzyl)-16,45,57-triisobutyl-90-isopropyl-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaketo-48-methyl-36,84-dimethylol-13-[(1S)-1-methylpropyl]-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C127H206N44O39S6/c1-12-62(10)98-122(209)162-74(40-60(6)7)110(197)153-67(30-31-88(129)175)99(186)66(20-15-33-139-124(131)132)101(188)164-83-54-213-215-55-84-118(205)154-68(22-16-34-140-125(133)134)102(189)144-46-91(178)150-76(42-89(130)176)103(190)145-47-90(177)149-75(41-64-26-28-65(174)29-27-64)112(199)165-81-52-211-214-56-85(167-114(201)78(44-96(184)185)161-115(202)80(51-173)163-113(200)77(43-95(182)183)160-107(194)71(24-18-36-142-127(137)138)155-106(193)70(156-117(83)204)23-17-35-141-126(135)136)119(206)158-72(38-58(2)3)109(196)148-63(11)100(187)143-45-93(180)152-82(116(203)159-73(39-59(4)5)111(198)166-84)53-212-216-57-86(123(210)171-37-19-25-87(171)120(207)157-69(108(195)170-98)21-13-14-32-128)168-121(208)97(61(8)9)169-94(181)49-146-104(191)79(50-172)151-92(179)48-147-105(81)192/h26-29,58-63,66-87,97-98,172-174H,12-25,30-57,128H2,1-11H3,(H2,129,175)(H2,130,176)(H,143,187)(H,144,189)(H,145,190)(H,146,191)(H,147,192)(H,148,196)(H,149,177)(H,150,178)(H,151,179)(H,152,180)(H,153,197)(H,154,205)(H,155,193)(H,156,204)(H,157,207)(H,158,206)(H,159,203)(H,160,194)(H,161,202)(H,162,209)(H,163,200)(H,164,188)(H,165,199)(H,166,198)(H,167,201)(H,168,208)(H,169,181)(H,170,195)(H,182,183)(H,184,185)(H4,131,132,139)(H4,133,134,140)(H4,135,136,141)(H4,137,138,142)/t62-,63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,97-,98-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KNHRLUWARSJCEG-PRVUWUAHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -13.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3164.3846648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C127H206N44O39S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3165.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)C(C(=O)NC2CSSCC3C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)N5CCCC5C(=O)NC(C(=O)N1)CCCCN)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC4=O)CO)C(C)C)C(=O)NC(C(=O)N3)CC(C)C)C)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(=O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N1)CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC4=O)CO)C(C)C)C(=O)N[C@H](C(=O)N3)CC(C)C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)CO)CC(=O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1500 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3163.3813100 216 26 26 0 0 0 0 0 1 -1