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144 139 147 148 138 146 157 163 169 167 164 171 187 188 189 185 180 197 201 202 194 205 208 206 206 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76FEC2D9B394700866F613D8D807BDDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxo-ethyl)-31-(2-guanidinoethyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-64-isobutyl-40,94-diisopropyl-67,70-dimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-22,76,88-trisec-butyl-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,76,88-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67,70-dimethyl-64-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,76,88-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1<I>H</I>-indol-3-ylmethyl)-67,70-dimethyl-64-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2<I>a</I>,3<I>a</I>,6<I>a</I>,7<I>a</I>,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.4<SUP>13,58</SUP>.4<SUP>37,79</SUP>.0<SUP>16,20</SUP>.0<SUP>82,86</SUP>]octahectan-7-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,76,88-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67,70-dimethyl-64-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[43,49-bis(4-azanylbutyl)-28,46-bis(2-azanyl-2-oxidanylidene-ethyl)-22,76,88-tri(butan-2-yl)-31-(2-carbamimidamidoethyl)-4,55,73-tris(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-91-(1H-indol-3-ylmethyl)-67,70-dimethyl-64-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-keto-ethyl)-31-(2-guanidinoethyl)-34-(4-hydroxybenzyl)-91-(1H-indol-3-ylmethyl)-64-isobutyl-40,94-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-67,70-dimethyl-4,55,73-trimethylol-22,76,88-trisec-butyl-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C133H206N38O38S6/c1-15-65(10)103-130(207)159-84(53-172)118(195)146-68(13)106(183)145-69(14)107(184)152-79(44-62(4)5)108(185)142-51-98(179)148-88-57-211-210-56-87-110(187)144-50-97(178)147-77(36-37-100(181)182)112(189)157-85(54-173)119(196)161-91-60-214-212-58-89(160-120(197)86(55-174)158-121(88)198)122(199)150-75(28-20-22-39-134)111(188)155-83(48-96(137)177)116(193)149-76(29-21-23-40-135)114(191)166-102(64(8)9)129(206)164-90(59-213-215-61-92(125(202)168-103)163-127(204)94-31-25-43-171(94)132(209)105(67(12)17-3)169-117(194)81(156-128(205)101(63(6)7)167-124(91)201)46-71-49-141-74-27-19-18-26-73(71)74)123(200)153-80(45-70-32-34-72(175)35-33-70)115(192)151-78(38-41-140-133(138)139)113(190)154-82(47-95(136)176)109(186)143-52-99(180)165-104(66(11)16-2)131(208)170-42-24-30-93(170)126(203)162-87/h18-19,26-27,32-35,49,62-69,75-94,101-105,141,172-175H,15-17,20-25,28-31,36-48,50-61,134-135H2,1-14H3,(H2,136,176)(H2,137,177)(H,142,185)(H,143,186)(H,144,187)(H,145,183)(H,146,195)(H,147,178)(H,148,179)(H,149,193)(H,150,199)(H,151,192)(H,152,184)(H,153,200)(H,154,190)(H,155,188)(H,156,205)(H,157,189)(H,158,198)(H,159,207)(H,160,197)(H,161,196)(H,162,203)(H,163,204)(H,164,206)(H,165,180)(H,166,191)(H,167,201)(H,168,202)(H,169,194)(H,181,182)(H4,138,139,140) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RIRDXKFFFGDMLZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3136.3713061 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C133H206N38O38S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3137.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC(=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC(=O)N)CCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)CC(C)C)C)C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1340 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3135.3679513 215 30 0 30 0 0 0 0 1 -1