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Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxo-ethyl)-19-benzyl-79-(3-guanidinopropyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-16,70,88-triisopropyl-40,43-dimethyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaoxo-22,34,46,91-tetrasec-butyl-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-22,34,46,91-tetra(butan-2-yl)-79-(3-carbamimidamidopropyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-40,43-dimethyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaoxo-19-(phenylmethyl)-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-19-benzyl-22,34,46,91-tetra(butan-2-yl)-79-(3-carbamimidamidopropyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-40,43-dimethyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propan-2-yl)-1<I>a</I>,2<I>a</I>,5<I>a</I>,6<I>a</I>,9<I>a</I>,10<I>a</I>-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.4<SUP>13,58</SUP>.4<SUP>31,73</SUP>.0<SUP>24,28</SUP>.0<SUP>93,97</SUP>]hendecahectan-7-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-oxoethyl)-19-benzyl-22,34,46,91-tetra(butan-2-yl)-79-(3-carbamimidamidopropyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-40,43-dimethyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[61,67-bis(4-azanylbutyl)-64,82-bis(2-azanyl-2-oxidanylidene-ethyl)-22,34,46,91-tetra(butan-2-yl)-79-(3-carbamimidamidopropyl)-10,37,55-tris(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-40,43-dimethyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontakis(oxidanylidene)-19-(phenylmethyl)-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[61,67-bis(4-aminobutyl)-64,82-bis(2-amino-2-keto-ethyl)-19-benzyl-79-(3-guanidinopropyl)-76-(4-hydroxybenzyl)-16,70,88-triisopropyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaketo-40,43-dimethyl-10,37,55-trimethylol-22,34,46,91-tetrasec-butyl-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C137H216N38O39S6/c1-17-68(11)105-130(208)147-54-99(183)151-89-60-216-215-59-88-112(190)146-53-98(182)150-80(42-43-101(185)186)115(193)159-86(57-177)121(199)163-92-63-219-217-61-90(162-122(200)87(58-178)160-123(89)201)124(202)154-77(33-24-26-44-138)113(191)157-84(52-97(141)181)118(196)152-78(34-25-27-45-139)116(194)168-104(67(9)10)132(210)166-91(125(203)155-81(50-75-38-40-76(179)41-39-75)117(195)153-79(35-28-46-144-137(142)143)114(192)156-83(51-96(140)180)111(189)145-55-100(184)167-102(65(5)6)133(211)173-108(71(14)20-4)136(214)175-48-29-36-94(175)128(206)164-88)62-218-220-64-93(127(205)171-106(69(12)18-2)134(212)161-85(56-176)120(198)149-72(15)109(187)148-73(16)110(188)170-105)165-129(207)95-37-30-47-174(95)135(213)107(70(13)19-3)172-119(197)82(49-74-31-22-21-23-32-74)158-131(209)103(66(7)8)169-126(92)204/h21-23,31-32,38-41,65-73,77-95,102-108,176-179H,17-20,24-30,33-37,42-64,138-139H2,1-16H3,(H2,140,180)(H2,141,181)(H,145,189)(H,146,190)(H,147,208)(H,148,187)(H,149,198)(H,150,182)(H,151,183)(H,152,196)(H,153,195)(H,154,202)(H,155,203)(H,156,192)(H,157,191)(H,158,209)(H,159,193)(H,160,201)(H,161,212)(H,162,200)(H,163,199)(H,164,206)(H,165,207)(H,166,210)(H,167,184)(H,168,194)(H,169,204)(H,170,188)(H,171,205)(H,172,197)(H,173,211)(H,185,186)(H4,142,143,144) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MCPAVUVFXDDCOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3210.4444711 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C137H216N38O39S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3211.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1350 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3209.4411162 220 32 0 32 0 0 0 0 1 -1