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Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34 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-[40,46-bis(4-aminobutyl)-43-(2-amino-2-oxo-ethyl)-28-(2-guanidinoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-37,91-diisopropyl-25,64,67-trimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosaoxo-22,61,73,85-tetrasec-butyl-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[40,46-bis(4-aminobutyl)-43-(2-amino-2-oxoethyl)-22,61,73,85-tetra(butan-2-yl)-28-(2-carbamimidamidoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosaoxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[40,46-bis(4-aminobutyl)-43-(2-amino-2-oxoethyl)-22,61,73,85-tetra(butan-2-yl)-28-(2-carbamimidamidoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1<I>H</I>-indol-3-ylmethyl)-25,64,67-trimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosaoxo-37,91-di(propan-2-yl)-<I>a</I>,3<I>a</I>,4<I>a</I>,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.4<SUP>13,55</SUP>.4<SUP>34,76</SUP>.0<SUP>16,20</SUP>.0<SUP>79,83</SUP>]pentahectan-7-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[40,46-bis(4-aminobutyl)-43-(2-amino-2-oxoethyl)-22,61,73,85-tetra(butan-2-yl)-28-(2-carbamimidamidoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosaoxo-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[40,46-bis(4-azanylbutyl)-43-(2-azanyl-2-oxidanylidene-ethyl)-22,61,73,85-tetra(butan-2-yl)-28-(2-carbamimidamidoethyl)-4,52,70-tris(hydroxymethyl)-31-[(4-hydroxyphenyl)methyl]-88-(1H-indol-3-ylmethyl)-25,64,67-trimethyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosakis(oxidanylidene)-37,91-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[40,46-bis(4-aminobutyl)-43-(2-amino-2-keto-ethyl)-28-(2-guanidinoethyl)-31-(4-hydroxybenzyl)-88-(1H-indol-3-ylmethyl)-37,91-diisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,84,87,90,93-nonacosaketo-25,64,67-trimethyl-4,52,70-trimethylol-22,61,73,85-tetrasec-butyl-a,3a,4a,95,96,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,83,86,89,92-nonacosazahexacyclo[47.44.4.413,55.434,76.016,20.079,83]pentahectan-7-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C130H202N36O36S6/c1-16-63(9)99-124(197)139-51-95(173)144-86-56-204-203-55-85-106(179)138-50-94(172)143-77(38-39-96(174)175)109(182)151-83(53-168)115(188)155-89-59-207-205-57-87(154-116(189)84(54-169)152-117(86)190)118(191)146-75(30-22-24-41-131)108(181)149-81(48-93(133)171)112(185)145-76(31-23-25-42-132)110(183)159-98(62(7)8)126(199)158-88(119(192)148-79(46-70-34-36-72(170)37-35-70)111(184)147-78(40-43-136-130(134)135)107(180)141-69(15)105(178)163-101(65(11)18-3)128(201)165-44-26-32-91(165)122(195)156-85)58-206-208-60-90(121(194)162-100(64(10)17-2)127(200)153-82(52-167)114(187)142-67(13)103(176)140-68(14)104(177)161-99)157-123(196)92-33-27-45-166(92)129(202)102(66(12)19-4)164-113(186)80(150-125(198)97(61(5)6)160-120(89)193)47-71-49-137-74-29-21-20-28-73(71)74/h20-21,28-29,34-37,49,61-69,75-92,97-102,137,167-170H,16-19,22-27,30-33,38-48,50-60,131-132H2,1-15H3,(H2,133,171)(H,138,179)(H,139,197)(H,140,176)(H,141,180)(H,142,187)(H,143,172)(H,144,173)(H,145,185)(H,146,191)(H,147,184)(H,148,192)(H,149,181)(H,150,198)(H,151,182)(H,152,190)(H,153,200)(H,154,189)(H,155,188)(H,156,195)(H,157,196)(H,158,199)(H,159,183)(H,160,193)(H,161,177)(H,162,194)(H,163,178)(H,164,186)(H,174,175)(H4,134,135,136) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NNXOZAGDZOFVCT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3036.3440288 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C130H202N36O36S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3037.6 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=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)C)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 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=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)C)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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1270 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 3035.3406739 208 31 0 31 0 0 0 0 1 -1