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169 167 171 165 27 180 189 191 192 188 183 201 202 208 206 205 205 210 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxo-ethyl)-91-benzyl-31-(3-guanidinopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-76-isobutyl-40,67,94-triisopropyl-64-methyl-22,88-bis[(1S)-1-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-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 2021.10.14 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(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-91-(phenylmethyl)-40,67,94-tri(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 2021.10.14 3-[(1<I>R</I>,4<I>R</I>,7<I>S</I>,13<I>R</I>,16<I>S</I>,22<I>S</I>,28<I>S</I>,31<I>S</I>,34<I>S</I>,37<I>R</I>,40<I>S</I>,43<I>S</I>,46<I>S</I>,49<I>S</I>,52<I>R</I>,55<I>S</I>,58<I>R</I>,64<I>S</I>,67<I>S</I>,70<I>S</I>,73<I>S</I>,76<I>S</I>,79<I>R</I>,82<I>S</I>,88<I>S</I>,91<I>S</I>,94<I>S</I>)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-91-benzyl-22,88-bis[(2<I>S</I>)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1<I>R</I>)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(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-40,67,94-tri(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 2021.10.14 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-oxoethyl)-91-benzyl-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-70,73-bis[(1R)-1-hydroxyethyl]-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(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-40,67,94-tri(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 2021.10.14 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-azanylbutyl)-28,46-bis(2-azanyl-2-oxidanylidene-ethyl)-22,88-bis[(2S)-butan-2-yl]-31-(3-carbamimidamidopropyl)-4,55-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-64-methyl-76-(2-methylpropyl)-70,73-bis[(1R)-1-oxidanylethyl]-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)-91-(phenylmethyl)-40,67,94-tri(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 2021.10.14 3-[(1R,4R,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-43,49-bis(4-aminobutyl)-28,46-bis(2-amino-2-keto-ethyl)-91-benzyl-31-(3-guanidinopropyl)-34-(4-hydroxybenzyl)-70,73-bis[(1R)-1-hydroxyethyl]-76-isobutyl-40,67,94-triisopropyl-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-64-methyl-4,55-dimethylol-22,88-bis[(1S)-1-methylpropyl]-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 2021.10.14 InChI=1S/C133H209N37O39S6/c1-16-66(11)102-131(208)169-44-26-33-91(169)124(201)159-85-56-210-211-57-86-119(196)156-84(55-172)118(195)157-87-58-212-215-61-90(158-117(194)83(54-171)155-111(188)77(39-40-98(181)182)145-95(178)52-143-108(85)185)123(200)164-100(64(7)8)127(204)154-80(47-71-28-19-18-20-29-71)116(193)166-103(67(12)17-2)132(209)170-45-27-34-92(170)125(202)160-88(121(198)150-78(46-62(3)4)115(192)167-104(69(14)173)130(207)168-105(70(15)174)129(206)165-99(63(5)6)126(203)144-68(13)106(183)141-51-96(179)146-86)59-213-214-60-89(161-128(205)101(65(9)10)163-112(189)75(31-22-24-42-135)147-114(191)82(50-94(137)177)153-109(186)74(149-120(87)197)30-21-23-41-134)122(199)151-79(48-72-35-37-73(175)38-36-72)113(190)148-76(32-25-43-140-133(138)139)110(187)152-81(49-93(136)176)107(184)142-53-97(180)162-102/h18-20,28-29,35-38,62-70,74-92,99-105,171-175H,16-17,21-27,30-34,39-61,134-135H2,1-15H3,(H2,136,176)(H2,137,177)(H,141,183)(H,142,184)(H,143,185)(H,144,203)(H,145,178)(H,146,179)(H,147,191)(H,148,190)(H,149,197)(H,150,198)(H,151,199)(H,152,187)(H,153,186)(H,154,204)(H,155,188)(H,156,196)(H,157,195)(H,158,194)(H,159,201)(H,160,202)(H,161,205)(H,162,180)(H,163,189)(H,164,200)(H,165,206)(H,166,193)(H,167,192)(H,168,207)(H,181,182)(H4,138,139,140)/t66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KERWJIKEFRTRJG-HQBYQADJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -7.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3141.3866219 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C133H209N37O39S6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3142.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)C)C(C)C)C(C)O)C(C)O)CC(C)C)C(C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N4)C)C(C)C)[C@@H](C)O)[C@@H](C)O)CC(C)C)[C@@H](C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1350 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3140.3832670 215 31 31 0 0 0 0 0 1 -1