3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid

C117H180N30O32 — CID 155514330

IUPAC3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C117H180N30O32/c1-64(2)52-79-98(159)125-44-47-178-49-51-179-50-48-177-46-40-91(152)130-81(54-69-24-14-12-15-25-69)104(165)134-76(36-38-89(120)150)103(164)143-87(62-148)109(170)136-78(29-19-21-42-119)114(175)147-45-23-31-88(147)111(172)140-85(58-90(121)151)108(169)145-95(66(5)6)112(173)141-84(57-72-60-124-63-128-72)107(168)144-96(67(7)8)113(174)142-86(59-94(156)157)99(160)127-61-92(153)131-82(56-71-32-34-73(149)35-33-71)105(166)139-83(55-70-26-16-13-17-27-70)106(167)135-77(37-39-93(154)155)102(163)133-75(30-22-43-126-116(122)123)101(162)138-80(53-65(3)4)110(171)146-117(10,11)115(176)129-68(9)97(158)132-74(100(161)137-79)28-18-20-41-118/h12-17,24-27,32-35,60,63-68,74-88,95-96,148-149H,18-23,28-31,36-59,61-62,118-119H2,1-11H3,(H2,120,150)(H2,121,151)(H,124,128)(H,125,159)(H,127,160)(H,129,176)(H,130,152)(H,131,153)(H,132,158)(H,133,163)(H,134,165)(H,135,167)(H,136,170)(H,137,161)(H,138,162)(H,139,166)(H,140,172)(H,141,173)(H,142,174)(H,143,164)(H,144,168)(H,145,169)(H,146,171)(H,154,155)(H,156,157)(H4,122,123,126)/t68-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,95-,96-/m0/s1
InChIKeyJHIUKCILODBATP-VBVBGXFUSA-N
MW2518.90 g/mol
LogP-7.38
Rot. Bonds37

About 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid

3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid (PubChem CID 155514330) has the molecular formula C117H180N30O32 and a molecular weight of 2518.90 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid
PubChem CID155514330
Molecular FormulaC117H180N30O32
Molecular Weight2518.90 g/mol
Exact Mass2517.34
IUPAC Name3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C117H180N30O32/c1-64(2)52-79-98(159)125-44-47-178-49-51-179-50-48-177-46-40-91(152)130-81(54-69-24-14-12-15-25-69)104(165)134-76(36-38-89(120)150)103(164)143-87(62-148)109(170)136-78(29-19-21-42-119)114(175)147-45-23-31-88(147)111(172)140-85(58-90(121)151)108(169)145-95(66(5)6)112(173)141-84(57-72-60-124-63-128-72)107(168)144-96(67(7)8)113(174)142-86(59-94(156)157)99(160)127-61-92(153)131-82(56-71-32-34-73(149)35-33-71)105(166)139-83(55-70-26-16-13-17-27-70)106(167)135-77(37-39-93(154)155)102(163)133-75(30-22-43-126-116(122)123)101(162)138-80(53-65(3)4)110(171)146-117(10,11)115(176)129-68(9)97(158)132-74(100(161)137-79)28-18-20-41-118/h12-17,24-27,32-35,60,63-68,74-88,95-96,148-149H,18-23,28-31,36-59,61-62,118-119H2,1-11H3,(H2,120,150)(H2,121,151)(H,124,128)(H,125,159)(H,127,160)(H,129,176)(H,130,152)(H,131,153)(H,132,158)(H,133,163)(H,134,165)(H,135,167)(H,136,170)(H,137,161)(H,138,162)(H,139,166)(H,140,172)(H,141,173)(H,142,174)(H,143,164)(H,144,168)(H,145,169)(H,146,171)(H,154,155)(H,156,157)(H4,122,123,126)/t68-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,95-,96-/m0/s1
InChIKeyJHIUKCILODBATP-VBVBGXFUSA-N
XLogP-7.38
TPSA973.86 Ų
H-Bond Donors32
H-Bond Acceptors34
Rotatable Bonds37
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002518.90
LogP ≤ 5-7.38
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid with MolForge

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Related Compounds

2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97S)-10-(4-aminobutyl)-73-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13,61-bis[(2S)-butan-2-yl]-22,28,31,67-tetrakis(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,88,94-tris(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-55-methyl-16-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-6a-propan-2-yl-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-34-yl]acetic acid
CID 56660063
2-[(aS,1R,4S,10S,16R,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52S,55R,58S,67S,73S,79R,82S,88S,94S,97R)-37,40-bis(4-aminobutyl)-88-(2-amino-2-oxoethyl)-58-(3-amino-3-oxopropyl)-52-benzyl-a,46-bis[(2S)-butan-2-yl]-28,31,49,94-tetrakis(3-carbamimidamidopropyl)-19-(carboxymethyl)-22,67,73-tris(hydroxymethyl)-82-[(4-hydroxyphenyl)methyl]-4-methyl-43-(2-methylpropyl)-2a,3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxo-4a,5a,8a,9a,12a,13a-hexathia-1a,2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazapentacyclo[53.47.4.416,79.434,97.010,14]tetradecahectan-25-yl]acetic acid
CID 171351217
3-[(3S,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,48S,54S)-24-(4-aminobutyl)-39-benzyl-48-(4-carbamimidamidobutyl)-3-(2-carboxyethyl)-6-(carboxymethyl)-27-(2-hydroxyethyl)-12,15,33,36-tetrakis(hydroxymethyl)-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaoxo-21-propan-2-yl-18-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecazabicyclo[52.3.0]heptapentacontan-30-yl]propanoic acid
CID 167150909
2-[(1R,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,45S,48S,54R,57S,60R,63S,69S,75S,78R,84S,90S)-10-(4-aminobutyl)-69-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-21,27,30,63-tetrakis(3-carbamimidamidopropyl)-39-(carboxymethyl)-36,84-bis(hydroxymethyl)-75-[(4-hydroxyphenyl)methyl]-48-methyl-16,45,57-tris(2-methylpropyl)-2,8,11,14,17,20,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-90-propan-2-yl-2a,3a,94,95,98,99-hexathia-3,9,12,15,18,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92-nonacosazapentacyclo[52.38.4.424,60.442,78.03,7]tetrahectan-33-yl]acetic acid
CID 46882326
(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide
CID 73352093
2-[(1R,7S,13R,19S,22S,25S,28S,31S,33S,36R,39S,42S,45S,48S,51S,54R,60S,66S,69R,72S,75R,78S,84S,90S)-22-(4-aminobutyl)-84-(2-amino-2-oxoethyl)-31-(3-amino-3-oxopropyl)-25,72-bis[(2S)-butan-2-yl]-33,39,42,78-tetrakis(3-carbamimidamidopropyl)-51-(carboxymethyl)-7,48-bis(hydroxymethyl)-90-[(4-hydroxyphenyl)methyl]-66-methyl-28-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,34,37,40,43,46,49,52,55,61,64,67,70,73,76,79,82,85,88,91-nonacosaoxo-2a,3a,94,95,98,99-hexathia-3,6,9,12,15,21,24,27,30,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92-octacosazahexacyclo[52.38.4.413,69.436,75.015,19.056,60]tetrahectan-45-yl]acetic acid
CID 46882324
3-[(3R,9S,12S,15R,18S,21S,24S,27S,33R,36S,39S,42S,45S,48S,51S,57R,60S,63R,66S,69S,72S,75S,78R,81S,84S,87S,90S,93S,96S)-66,72,84-tris(4-aminobutyl)-87-(2-amino-2-oxoethyl)-21-benzyl-24,93-bis[(2S)-butan-2-yl]-36,42-bis[(1S)-1-hydroxyethyl]-12,60,69,90-tetrakis(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-45-methyl-48,51-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaoxo-18,39,75-tri(propan-2-yl)-3,15,33,57,63,78-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontazatricyclo[94.3.0.027,31]nonanonacontan-9-yl]propanoic acid
CID 44559665
(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56-benzyl-36,89-bis(3-carbamimidamidopropyl)-66-[[4-(4-hydroxybutoxy)phenyl]methyl]-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide
CID 73349710
(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56-benzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-66-[[4-(5-hydroxypentoxy)phenyl]methyl]-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide
CID 73357291
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69,78-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187302
3-[(1S,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-25-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-64,79,88-tris[(1R)-1-hydroxyethyl]-43,49,73-tris(hydroxymethyl)-67-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid
CID 164619811
2-[(1R,4R,7S,10S,13S,19S,22S,25S,28S,31S,34R,43S,46S,49S,55S,58S,64S)-4,10-bis(4-aminobutyl)-34,64-dibenzyl-22-[(2S)-butan-2-yl]-19,25,28,49-tetrakis(3-carbamimidamidopropyl)-43-[(4-hydroxyphenyl)methyl]-7,31-bis(2-methylpropyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66-icosaoxo-68,69-dithia-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47,50,53,56,62,65-icosazatetracyclo[44.20.4.013,17.058,62]heptacontan-55-yl]acetic acid
CID 166630789

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid?
The IUPAC name of 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid (CID 155514330) is 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid?
The InChIKey is JHIUKCILODBATP-VBVBGXFUSA-N. The full InChI is InChI=1S/C117H180N30O32/c1-64(2)52-79-98(159)125-44-47-178-49-51-179-50-48-177-46-40-91(152)130-81(54-69-24-14-12-15-25-69)104(165)134-76(36-38-89(120)150)103(164)143-87(62-148)109(170)136-78(29-19-21-42-119)114(175)147-45-23-31-88(147)111(172)140-85(58-90(121)151)108(169)145-95(66(5)6)112(173)141-84(57-72-60-124-63-128-72)107(168)144-96(67(7)8)113(174)142-86(59-94(156)157)99(160)127-61-92(153)131-82(56-71-32-34-73(149)35-33-71)105(166)139-83(55-70-26-16-13-17-27-70)106(167)135-77(37-39-93(154)155)102(163)133-75(30-22-43-126-116(122)123)101(162)138-80(53-65(3)4)110(171)146-117(10,11)115(176)129-68(9)97(158)132-74(100(161)137-79)28-18-20-41-118/h12-17,24-27,32-35,60,63-68,74-88,95-96,148-149H,18-23,28-31,36-59,61-62,118-119H2,1-11H3,(H2,120,150)(H2,121,151)(H,124,128)(H,125,159)(H,127,160)(H,129,176)(H,130,152)(H,131,153)(H,132,158)(H,133,163)(H,134,165)(H,135,167)(H,136,170)(H,137,161)(H,138,162)(H,139,166)(H,140,172)(H,141,173)(H,142,174)(H,143,164)(H,144,168)(H,145,169)(H,146,171)(H,154,155)(H,156,157)(H4,122,123,126)/t68-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,95-,96-/m0/s1.
What are the key properties of 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid?
3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid has a molecular weight of 2518.90 g/mol, XLogP of -7.38, 37 rotatable bonds, 32 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S,9S,12S,28S,31S,34S,40S,43S,46S,49S,52S,58S,61S,64S,67S,70S,73R)-3,31-bis(4-aminobutyl)-70-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12,49-dibenzyl-43-(3-carbamimidamidopropyl)-58-(carboxymethyl)-6-(hydroxymethyl)-52-[(4-hydroxyphenyl)methyl]-64-(1H-imidazol-5-ylmethyl)-34,37,37-trimethyl-28,40-bis(2-methylpropyl)-2,5,8,11,14,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-henicosaoxo-61,67-di(propan-2-yl)-17,20,23-trioxa-1,4,7,10,13,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71-henicosazabicyclo[71.3.0]hexaheptacontan-46-yl]propanoic acid is sourced from PubChem (CID 155514330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).