20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid

C203H341N25O56S5 — CID 158688967

IUPAC20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
SMILESCCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CC[C@H](CC(=O)[C@H](CCS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CC[C@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc2nn[nH]n2)C(=O)O)C(=O)O)C(=O)O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)CS(=O)(=O)O)C(N)=O)cc1
InChIInChI=1S/C62H102N10O19S.C48H81N5O12S.C47H79N5O12S.C46H79N5O13S2/c1-2-3-34-63-49-29-26-47(27-30-49)59(79)65-35-18-17-22-52(61(82)83)67-58(78)46-91-42-39-88-37-19-21-50(73)31-32-53(62(84)85)66-56(76)33-28-48(60(80)81)44-51(74)45-90-41-40-89-38-36-64-55(75)25-20-43-92(86,87)70-57(77)24-16-14-12-10-8-6-4-5-7-9-11-13-15-23-54-68-71-72-69-54;1-2-3-33-50-39-30-27-37(28-31-39)47(60)51-34-23-22-24-40(46(49)59)52-44(56)32-29-38(48(61)62)35-42(54)41(36-66(63,64)65)53-43(55)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-45(57)58;1-2-3-32-49-38-28-25-36(26-29-38)46(59)50-33-21-20-22-40(45(48)58)52-43(55)30-27-37(47(60)61)35-41(53)39(31-34-65(62,63)64)51-42(54)23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-44(56)57;1-2-3-31-48-38-29-27-36(28-30-38)45(57)49-32-23-22-24-39(44(47)56)51-46(58)37(34-65(59,60)61)33-41(52)40(35-66(62,63)64)50-42(53)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-43(54)55/h26-27,29-30,48,52-53,63H,2-25,28,31-46H2,1H3,(H,64,75)(H,65,79)(H,66,76)(H,67,78)(H,70,77)(H,80,81)(H,82,83)(H,84,85)(H,68,69,71,72);27-28,30-31,38,40-41,50H,2-26,29,32-36H2,1H3,(H2,49,59)(H,51,60)(H,52,56)(H,53,55)(H,57,58)(H,61,62)(H,63,64,65);25-26,28-29,37,39-40,49H,2-24,27,30-35H2,1H3,(H2,48,58)(H,50,59)(H,51,54)(H,52,55)(H,56,57)(H,60,61)(H,62,63,64);27-30,37,39-40,48H,2-26,31-35H2,1H3,(H2,47,56)(H,49,57)(H,50,53)(H,51,58)(H,54,55)(H,59,60,61)(H,62,63,64)/t48-,52+,53+;38-,40+,41+;37-,39+,40+;37-,39-,40-/m1110/s1
InChIKeyIGCHDNUZSDGOQU-QIAMWWISSA-N
MW4188.42 g/mol
LogP26.17
Rot. Bonds188

About 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid

20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid (PubChem CID 158688967) has the molecular formula C203H341N25O56S5 and a molecular weight of 4188.42 g/mol. Its IUPAC name is 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid.

Molecular Properties

Compound Name20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
PubChem CID158688967
Molecular FormulaC203H341N25O56S5
Molecular Weight4188.42 g/mol
Exact Mass4185.32
IUPAC Name20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
SMILESCCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CC[C@H](CC(=O)[C@H](CCS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CC[C@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc2nn[nH]n2)C(=O)O)C(=O)O)C(=O)O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)CS(=O)(=O)O)C(N)=O)cc1
InChIInChI=1S/C62H102N10O19S.C48H81N5O12S.C47H79N5O12S.C46H79N5O13S2/c1-2-3-34-63-49-29-26-47(27-30-49)59(79)65-35-18-17-22-52(61(82)83)67-58(78)46-91-42-39-88-37-19-21-50(73)31-32-53(62(84)85)66-56(76)33-28-48(60(80)81)44-51(74)45-90-41-40-89-38-36-64-55(75)25-20-43-92(86,87)70-57(77)24-16-14-12-10-8-6-4-5-7-9-11-13-15-23-54-68-71-72-69-54;1-2-3-33-50-39-30-27-37(28-31-39)47(60)51-34-23-22-24-40(46(49)59)52-44(56)32-29-38(48(61)62)35-42(54)41(36-66(63,64)65)53-43(55)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-45(57)58;1-2-3-32-49-38-28-25-36(26-29-38)46(59)50-33-21-20-22-40(45(48)58)52-43(55)30-27-37(47(60)61)35-41(53)39(31-34-65(62,63)64)51-42(54)23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-44(56)57;1-2-3-31-48-38-29-27-36(28-30-38)45(57)49-32-23-22-24-39(44(47)56)51-46(58)37(34-65(59,60)61)33-41(52)40(35-66(62,63)64)50-42(53)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-43(54)55/h26-27,29-30,48,52-53,63H,2-25,28,31-46H2,1H3,(H,64,75)(H,65,79)(H,66,76)(H,67,78)(H,70,77)(H,80,81)(H,82,83)(H,84,85)(H,68,69,71,72);27-28,30-31,38,40-41,50H,2-26,29,32-36H2,1H3,(H2,49,59)(H,51,60)(H,52,56)(H,53,55)(H,57,58)(H,61,62)(H,63,64,65);25-26,28-29,37,39-40,49H,2-24,27,30-35H2,1H3,(H2,48,58)(H,50,59)(H,51,54)(H,52,55)(H,56,57)(H,60,61)(H,62,63,64);27-30,37,39-40,48H,2-26,31-35H2,1H3,(H2,47,56)(H,49,57)(H,50,53)(H,51,58)(H,54,55)(H,59,60,61)(H,62,63,64)/t48-,52+,53+;38-,40+,41+;37-,39+,40+;37-,39-,40-/m1110/s1
InChIKeyIGCHDNUZSDGOQU-QIAMWWISSA-N
XLogP26.17
TPSA1311.54 Ų
H-Bond Donors34
H-Bond Acceptors51
Rotatable Bonds188
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004188.42
LogP ≤ 526.17
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1051

Analyze 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid with MolForge

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Related Compounds

N-butylpropanamide;18-[[5-carboxy-8-(1-carboxypropylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
CID 157367603
2-[3-[[1-carboxy-7-[2-[2-[[1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]amino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159324032
2-[3-[[7-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151376
(2R)-2-[3-[[7-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151374
bis(2-[[2-(2-butoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid);18-[[5-carboxy-8-(1-carboxyethylamino)-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid);2-ethyl-8-oxononanoic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid;4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]nonadecanedioic acid;N-pentylpropanamide
CID 162078872
(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid
CID 157201963
2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid;2-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]-6-(propanoylamino)hexanoic acid
CID 160571166
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[(7S)-7-carboxy-4-oxo-7-[4-[15-(2H-tetrazol-5-yl)pentadecylsulfonyl]butanoylamino]heptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid;molecular hydrogen
CID 157299194
5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 123697479
(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159733719
2-[3-[(1-carboxy-4-oxohexyl)amino]-3-oxopropyl]-4-oxo-7-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]heptanoic acid;N-[4-(4-methylphenyl)-4-oxobutyl]-2-(2-propoxyethoxy)acetamide
CID 162196886
(2S)-5-amino-2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 139387411

Frequently Asked Questions

What is the IUPAC name of 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?
The IUPAC name of 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid (CID 158688967) is 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid.
What is the SMILES notation for 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?
The canonical SMILES for 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid is CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CC[C@H](CC(=O)[C@H](CCS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)CC[C@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(N)=O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc2nn[nH]n2)C(=O)O)C(=O)O)C(=O)O)cc1.CCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)CS(=O)(=O)O)C(N)=O)cc1.
What is the InChIKey of 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?
The InChIKey is IGCHDNUZSDGOQU-QIAMWWISSA-N. The full InChI is InChI=1S/C62H102N10O19S.C48H81N5O12S.C47H79N5O12S.C46H79N5O13S2/c1-2-3-34-63-49-29-26-47(27-30-49)59(79)65-35-18-17-22-52(61(82)83)67-58(78)46-91-42-39-88-37-19-21-50(73)31-32-53(62(84)85)66-56(76)33-28-48(60(80)81)44-51(74)45-90-41-40-89-38-36-64-55(75)25-20-43-92(86,87)70-57(77)24-16-14-12-10-8-6-4-5-7-9-11-13-15-23-54-68-71-72-69-54;1-2-3-33-50-39-30-27-37(28-31-39)47(60)51-34-23-22-24-40(46(49)59)52-44(56)32-29-38(48(61)62)35-42(54)41(36-66(63,64)65)53-43(55)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-45(57)58;1-2-3-32-49-38-28-25-36(26-29-38)46(59)50-33-21-20-22-40(45(48)58)52-43(55)30-27-37(47(60)61)35-41(53)39(31-34-65(62,63)64)51-42(54)23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-24-44(56)57;1-2-3-31-48-38-29-27-36(28-30-38)45(57)49-32-23-22-24-39(44(47)56)51-46(58)37(34-65(59,60)61)33-41(52)40(35-66(62,63)64)50-42(53)25-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-26-43(54)55/h26-27,29-30,48,52-53,63H,2-25,28,31-46H2,1H3,(H,64,75)(H,65,79)(H,66,76)(H,67,78)(H,70,77)(H,80,81)(H,82,83)(H,84,85)(H,68,69,71,72);27-28,30-31,38,40-41,50H,2-26,29,32-36H2,1H3,(H2,49,59)(H,51,60)(H,52,56)(H,53,55)(H,57,58)(H,61,62)(H,63,64,65);25-26,28-29,37,39-40,49H,2-24,27,30-35H2,1H3,(H2,48,58)(H,50,59)(H,51,54)(H,52,55)(H,56,57)(H,60,61)(H,62,63,64);27-30,37,39-40,48H,2-26,31-35H2,1H3,(H2,47,56)(H,49,57)(H,50,53)(H,51,58)(H,54,55)(H,59,60,61)(H,62,63,64)/t48-,52+,53+;38-,40+,41+;37-,39+,40+;37-,39-,40-/m1110/s1.
What are the key properties of 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?
20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid has a molecular weight of 4188.42 g/mol, XLogP of 26.17, 188 rotatable bonds, 34 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid is sourced from PubChem (CID 158688967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).