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88 95 97 98 100 107 111 112 113 122 122 123 125 128 128 132 133 139 143 144 146 150 152 154 155 157 159 164 167 171 173 175 178 181 185 185 186 188 193 198 200 203 204 214 215 217 221 222 222 227 228 230 231 131 133 175 201 187 201 89 92 96 99 105 106 117 119 115 116 128 131 127 130 133 139 142 143 146 148 158 148 160 147 19 161 151 165 174 180 183 176 187 184 195 203 204 199 207 194 208 210 214 215 218 218 223 225 227 228 230 231 233 233 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C58B003060C000000000005801FC00001E04100800000D3CE5DE06BFDEF7C99200A80335F77C0082802DB132A009D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxo-ethyl)-64-benzyl-49-(2-carboxyethyl)-28-(carboxymethyl)-73-(1-hydroxyethyl)-4,70-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-40,76,94-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-triacontaoxo-22,67,88-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-[25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-22,67,88-tri(butan-2-yl)-49-(2-carboxyethyl)-28-(carboxymethyl)-73-(1-hydroxyethyl)-4,70-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-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-64-(phenylmethyl)-40,76,94-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 2021.05.07 3-[25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tri(butan-2-yl)-49-(2-carboxyethyl)-28-(carboxymethyl)-73-(1-hydroxyethyl)-4,70-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(1<I>H</I>-imidazol-5-ylmethyl)-91-(1<I>H</I>-indol-3-ylmethyl)-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-40,76,94-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 2021.05.07 3-[25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tri(butan-2-yl)-49-(2-carboxyethyl)-28-(carboxymethyl)-73-(1-hydroxyethyl)-4,70-bis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-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-40,76,94-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 2021.05.07 3-[25,43,55-tris(4-azanylbutyl)-46,61-bis(2-azanyl-2-oxidanylidene-ethyl)-22,67,88-tri(butan-2-yl)-73-(1-hydroxyethyl)-4,70-bis(hydroxymethyl)-28-(2-hydroxy-2-oxoethyl)-49-(3-hydroxy-3-oxopropyl)-34-[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-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)-64-(phenylmethyl)-40,76,94-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 2021.05.07 3-[25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-keto-ethyl)-64-benzyl-49-(2-carboxyethyl)-28-(carboxymethyl)-34-(4-hydroxybenzyl)-73-(1-hydroxyethyl)-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-40,76,94-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-4,70-dimethylol-22,67,88-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/C148H220N38O42S6/c1-14-74(10)116-145(225)168-91(52-78-30-18-17-19-31-78)127(207)166-95(57-108(153)192)130(210)173-101-66-230-229-64-99-120(200)156-61-109(193)158-88(43-45-110(194)195)122(202)170-97(62-187)133(213)174-103-68-233-231-65-100(172-121(201)85(161-135(101)215)34-22-25-47-149)136(216)162-89(44-46-111(196)197)123(203)165-94(56-107(152)191)129(209)159-86(35-23-26-48-150)124(204)178-114(72(6)7)143(223)177-102(137(217)163-90(53-79-39-41-82(190)42-40-79)126(206)164-93(55-81-60-154-70-157-81)128(208)167-96(58-112(198)199)131(211)160-87(36-24-27-49-151)125(205)182-117(75(11)15-2)147(227)185-50-28-37-105(185)140(220)175-99)67-232-234-69-104(139(219)180-115(73(8)9)144(224)184-119(77(13)189)146(226)171-98(63-188)134(214)181-116)176-141(221)106-38-29-51-186(106)148(228)118(76(12)16-3)183-132(212)92(169-142(222)113(71(4)5)179-138(103)218)54-80-59-155-84-33-21-20-32-83(80)84/h17-21,30-33,39-42,59-60,70-77,85-106,113-119,155,187-190H,14-16,22-29,34-38,43-58,61-69,149-151H2,1-13H3,(H2,152,191)(H2,153,192)(H,154,157)(H,156,200)(H,158,193)(H,159,209)(H,160,211)(H,161,215)(H,162,216)(H,163,217)(H,164,206)(H,165,203)(H,166,207)(H,167,208)(H,168,225)(H,169,222)(H,170,202)(H,171,226)(H,172,201)(H,173,210)(H,174,213)(H,175,220)(H,176,221)(H,177,223)(H,178,204)(H,179,218)(H,180,219)(H,181,214)(H,182,205)(H,183,212)(H,184,224)(H,194,195)(H,196,197)(H,198,199) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TXIBPSYDVYCZHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -10.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3394.4605151 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C148H220N38O42S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3396.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=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)N1)CO)C(C)O)C(C)C)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)NC(C(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CCCCN)CC(=O)O)CC9=CN=CN9)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CCC(=O)O)NC(=O)C(NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC(C(=O)NC(C(=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)N1)CO)C(C)O)C(C)C)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)NC(C(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CCCCN)CC(=O)O)CC9=CN=CN9)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CCC(=O)O)NC(=O)C(NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1410 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3393.4571602 234 33 0 33 0 0 0 0 1 -1