(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid

C231H407N7O67 — CID 161389094

IUPAC(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid
SMILESCC(=O)CCN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCCCC(=O)O.CC(=O)CC[C@H](CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C48H84N2O13.C42H71NO15.C42H75NO12.C40H71NO12.C33H59NO9.C26H47NO6/c1-39(51)37-62-33-31-60-29-18-19-43(52)38-63-34-32-61-30-28-49-46(55)27-26-42(48(58)59)35-44(53)41-24-22-40(23-25-41)36-50-45(54)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-47(56)57;1-33(44)18-19-34(41(51)52)30-38(47)32-58-27-25-55-23-14-16-37(46)31-57-28-26-56-24-22-43-39(48)21-20-35(42(53)54)29-36(45)15-12-10-8-6-4-2-3-5-7-9-11-13-17-40(49)50;1-36(44)34-54-31-29-52-27-20-22-39(46)35-55-32-30-53-28-26-43-40(47)25-24-37(42(50)51)33-38(45)21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23-41(48)49;1-34(42)32-52-29-27-50-25-18-20-37(44)33-53-30-28-51-26-24-41-38(45)23-22-35(40(48)49)31-36(43)19-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-39(46)47;1-28(35)27-43-25-24-42-23-22-34-31(37)21-20-29(33(40)41)26-30(36)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-32(38)39;1-23(28)20-21-27(22-26(32)33)24(29)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(30)31/h40-42H,2-38H2,1H3,(H,49,55)(H,50,54)(H,56,57)(H,58,59);34-35H,2-32H2,1H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54);37H,2-35H2,1H3,(H,43,47)(H,48,49)(H,50,51);35H,2-33H2,1H3,(H,41,45)(H,46,47)(H,48,49);29H,2-27H2,1H3,(H,34,37)(H,38,39)(H,40,41);2-22H2,1H3,(H,30,31)(H,32,33)/t40?,41?,42-;34-,35-;37-;;29-;/m111.1./s1
InChIKeyVSSYQXXXCDXDNW-UMOCEZHHSA-N
MW4354.78 g/mol
LogP39.45
Rot. Bonds232

About (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid

(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid (PubChem CID 161389094) has the molecular formula C231H407N7O67 and a molecular weight of 4354.78 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid
PubChem CID161389094
Molecular FormulaC231H407N7O67
Molecular Weight4354.78 g/mol
Exact Mass4351.87
IUPAC Name(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid
SMILESCC(=O)CCN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCCCC(=O)O.CC(=O)CC[C@H](CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C48H84N2O13.C42H71NO15.C42H75NO12.C40H71NO12.C33H59NO9.C26H47NO6/c1-39(51)37-62-33-31-60-29-18-19-43(52)38-63-34-32-61-30-28-49-46(55)27-26-42(48(58)59)35-44(53)41-24-22-40(23-25-41)36-50-45(54)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-47(56)57;1-33(44)18-19-34(41(51)52)30-38(47)32-58-27-25-55-23-14-16-37(46)31-57-28-26-56-24-22-43-39(48)21-20-35(42(53)54)29-36(45)15-12-10-8-6-4-2-3-5-7-9-11-13-17-40(49)50;1-36(44)34-54-31-29-52-27-20-22-39(46)35-55-32-30-53-28-26-43-40(47)25-24-37(42(50)51)33-38(45)21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23-41(48)49;1-34(42)32-52-29-27-50-25-18-20-37(44)33-53-30-28-51-26-24-41-38(45)23-22-35(40(48)49)31-36(43)19-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-39(46)47;1-28(35)27-43-25-24-42-23-22-34-31(37)21-20-29(33(40)41)26-30(36)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-32(38)39;1-23(28)20-21-27(22-26(32)33)24(29)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(30)31/h40-42H,2-38H2,1H3,(H,49,55)(H,50,54)(H,56,57)(H,58,59);34-35H,2-32H2,1H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54);37H,2-35H2,1H3,(H,43,47)(H,48,49)(H,50,51);35H,2-33H2,1H3,(H,41,45)(H,46,47)(H,48,49);29H,2-27H2,1H3,(H,34,37)(H,38,39)(H,40,41);2-22H2,1H3,(H,30,31)(H,32,33)/t40?,41?,42-;34-,35-;37-;;29-;/m111.1./s1
InChIKeyVSSYQXXXCDXDNW-UMOCEZHHSA-N
XLogP39.45
TPSA1119.07 Ų
H-Bond Donors19
H-Bond Acceptors54
Rotatable Bonds232
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004354.78
LogP ≤ 539.45
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid
CID 162153876
20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid
CID 159327301
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid
CID 58249245
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]henicosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]henicosanedioic acid
CID 157277137
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]tricosanedioic acid
CID 58238701
19-[2-[2-[2-[(5R)-5-carboxy-3,8-dioxononoxy]ethoxy]ethoxy]ethoxy]-16-oxononadecanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]henicosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]henicosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid
CID 159060722
16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 58238722
18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid
CID 58249287
21-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-18-oxohenicosanoic acid;19-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid;23-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-20-oxotricosanoic acid;16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;20-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid;18-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 159521370
19-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid;23-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-20-oxotricosanoic acid;20-[3-[2-[2-[3-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-20-oxoicosanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;19-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-16-oxononadecanoic acid;16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;20-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 159889101
(16R)-16-methoxycarbonyl-14,19-dioxo-19-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]nonadecanoic acid
CID 58339072
(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propyl]nonadecanedioic acid
CID 58249279

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid?
The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid (CID 161389094) is (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid.
What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid?
The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid is CC(=O)CCN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCCCC(=O)O.CC(=O)CC[C@H](CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid?
The InChIKey is VSSYQXXXCDXDNW-UMOCEZHHSA-N. The full InChI is InChI=1S/C48H84N2O13.C42H71NO15.C42H75NO12.C40H71NO12.C33H59NO9.C26H47NO6/c1-39(51)37-62-33-31-60-29-18-19-43(52)38-63-34-32-61-30-28-49-46(55)27-26-42(48(58)59)35-44(53)41-24-22-40(23-25-41)36-50-45(54)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-47(56)57;1-33(44)18-19-34(41(51)52)30-38(47)32-58-27-25-55-23-14-16-37(46)31-57-28-26-56-24-22-43-39(48)21-20-35(42(53)54)29-36(45)15-12-10-8-6-4-2-3-5-7-9-11-13-17-40(49)50;1-36(44)34-54-31-29-52-27-20-22-39(46)35-55-32-30-53-28-26-43-40(47)25-24-37(42(50)51)33-38(45)21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23-41(48)49;1-34(42)32-52-29-27-50-25-18-20-37(44)33-53-30-28-51-26-24-41-38(45)23-22-35(40(48)49)31-36(43)19-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-39(46)47;1-28(35)27-43-25-24-42-23-22-34-31(37)21-20-29(33(40)41)26-30(36)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-32(38)39;1-23(28)20-21-27(22-26(32)33)24(29)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(30)31/h40-42H,2-38H2,1H3,(H,49,55)(H,50,54)(H,56,57)(H,58,59);34-35H,2-32H2,1H3,(H,43,48)(H,49,50)(H,51,52)(H,53,54);37H,2-35H2,1H3,(H,43,47)(H,48,49)(H,50,51);35H,2-33H2,1H3,(H,41,45)(H,46,47)(H,48,49);29H,2-27H2,1H3,(H,34,37)(H,38,39)(H,40,41);2-22H2,1H3,(H,30,31)(H,32,33)/t40?,41?,42-;34-,35-;37-;;29-;/m111.1./s1.
What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid?
(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid has a molecular weight of 4354.78 g/mol, XLogP of 39.45, 232 rotatable bonds, 19 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;20-[carboxymethyl(3-oxobutyl)amino]-20-oxoicosanoic acid;20-[[4-[(3R)-3-carboxy-6-oxo-6-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]hexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]tricosanedioic acid;(2R)-4-oxo-2-[3-oxo-3-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]propyl]tricosanedioic acid is sourced from PubChem (CID 161389094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).