2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid

C195H340N12O63S — CID 159017621

IUPAC2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid
SMILESCCC(=O)CCCCCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCC(=O)NCCCCC(NC(=O)CC)C(=O)O.CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCC(=O)COCCOCCNC(=O)CCC(CC(=O)C1CCC(CNC(=O)CCCC(=O)O)CC1)C(=O)O.CCCNC(=O)C(CCC(=O)O)CC(=O)CCC(NC(=O)C1CCC(CCC(=O)CCCCC(=O)O)CC1)C(=O)O.CCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCCOCC(=O)CC(CCCCCC(=O)CC)C(=O)O.CCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O.CCOCCOCCOCCCNC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C29H46N2O10.C28H46N2O10.C27H48O6.C26H47NO9S.C24H43NO6.C17H30N2O6.C17H30O6.C15H28N2O6.C12H22N2O4/c1-2-17-30-27(38)21(12-16-26(36)37)18-23(33)14-15-24(29(40)41)31-28(39)20-10-7-19(8-11-20)9-13-22(32)5-3-4-6-25(34)35;1-2-4-23(31)19-40-16-15-39-14-13-29-26(34)12-11-22(28(37)38)17-24(32)21-9-7-20(8-10-21)18-30-25(33)5-3-6-27(35)36;1-2-24(28)19-16-13-14-18-23(27(32)33)22-25(29)20-15-11-9-7-5-3-4-6-8-10-12-17-21-26(30)31;1-2-21(26(32)33)19-23(28)22(20-37(34,35)36)27-24(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(30)31;1-2-25-22(27)18-17-20(24(30)31)19-21(26)15-13-11-9-7-5-3-4-6-8-10-12-14-16-23(28)29;1-3-23-9-10-25-12-11-24-8-4-6-18-15(20)5-7-19-16(21)13-14(2)17(19)22;1-3-15(18)9-7-5-6-8-14(17(20)21)12-16(19)13-23-11-10-22-4-2;1-3-13(18)16-8-6-5-7-12(15(20)21)17-14(19)11-23-10-9-22-4-2;1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h19-21,24H,2-18H2,1H3,(H,30,38)(H,31,39)(H,34,35)(H,36,37)(H,40,41);20-22H,2-19H2,1H3,(H,29,34)(H,30,33)(H,35,36)(H,37,38);23H,2-22H2,1H3,(H,30,31)(H,32,33);21-22H,2-20H2,1H3,(H,27,29)(H,30,31)(H,32,33)(H,34,35,36);20H,2-19H2,1H3,(H,25,27)(H,28,29)(H,30,31);14H,3-13H2,1-2H3,(H,18,20);14H,3-13H2,1-2H3,(H,20,21);12H,3-11H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);9H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyJTHDXXDNHIPVCX-UHFFFAOYSA-N
MW3892.95 g/mol
LogP26.16
Rot. Bonds170

About 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid

2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid (PubChem CID 159017621) has the molecular formula C195H340N12O63S and a molecular weight of 3892.95 g/mol. Its IUPAC name is 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid.

Molecular Properties

Compound Name2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid
PubChem CID159017621
Molecular FormulaC195H340N12O63S
Molecular Weight3892.95 g/mol
Exact Mass3890.35
IUPAC Name2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid
SMILESCCC(=O)CCCCCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCC(=O)NCCCCC(NC(=O)CC)C(=O)O.CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCC(=O)COCCOCCNC(=O)CCC(CC(=O)C1CCC(CNC(=O)CCCC(=O)O)CC1)C(=O)O.CCCNC(=O)C(CCC(=O)O)CC(=O)CCC(NC(=O)C1CCC(CCC(=O)CCCCC(=O)O)CC1)C(=O)O.CCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCCOCC(=O)CC(CCCCCC(=O)CC)C(=O)O.CCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O.CCOCCOCCOCCCNC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C29H46N2O10.C28H46N2O10.C27H48O6.C26H47NO9S.C24H43NO6.C17H30N2O6.C17H30O6.C15H28N2O6.C12H22N2O4/c1-2-17-30-27(38)21(12-16-26(36)37)18-23(33)14-15-24(29(40)41)31-28(39)20-10-7-19(8-11-20)9-13-22(32)5-3-4-6-25(34)35;1-2-4-23(31)19-40-16-15-39-14-13-29-26(34)12-11-22(28(37)38)17-24(32)21-9-7-20(8-10-21)18-30-25(33)5-3-6-27(35)36;1-2-24(28)19-16-13-14-18-23(27(32)33)22-25(29)20-15-11-9-7-5-3-4-6-8-10-12-17-21-26(30)31;1-2-21(26(32)33)19-23(28)22(20-37(34,35)36)27-24(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(30)31;1-2-25-22(27)18-17-20(24(30)31)19-21(26)15-13-11-9-7-5-3-4-6-8-10-12-14-16-23(28)29;1-3-23-9-10-25-12-11-24-8-4-6-18-15(20)5-7-19-16(21)13-14(2)17(19)22;1-3-15(18)9-7-5-6-8-14(17(20)21)12-16(19)13-23-11-10-22-4-2;1-3-13(18)16-8-6-5-7-12(15(20)21)17-14(19)11-23-10-9-22-4-2;1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h19-21,24H,2-18H2,1H3,(H,30,38)(H,31,39)(H,34,35)(H,36,37)(H,40,41);20-22H,2-19H2,1H3,(H,29,34)(H,30,33)(H,35,36)(H,37,38);23H,2-22H2,1H3,(H,30,31)(H,32,33);21-22H,2-20H2,1H3,(H,27,29)(H,30,31)(H,32,33)(H,34,35,36);20H,2-19H2,1H3,(H,25,27)(H,28,29)(H,30,31);14H,3-13H2,1-2H3,(H,18,20);14H,3-13H2,1-2H3,(H,20,21);12H,3-11H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);9H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyJTHDXXDNHIPVCX-UHFFFAOYSA-N
XLogP26.16
TPSA1187.82 Ų
H-Bond Donors26
H-Bond Acceptors48
Rotatable Bonds170
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003892.95
LogP ≤ 526.16
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid with MolForge

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Related Compounds

18-[[8-[(5-acetamido-1-carboxypentyl)amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid;bis(2-[[4-(21-carboxy-3-oxohenicosyl)cyclohexanecarbonyl]amino]-7-[3-(2-ethoxyethoxy)propylcarbamoyl]-5-oxodecanedioic acid);2-[3-(2-ethoxyethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;2-(3-ethoxy-2-oxopropyl)-8-oxodecanoic acid;bis(N-(3-ethoxypropyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide);4-oxo-2-(6-oxooctyl)nonadecanedioic acid
CID 161007917
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
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
tetrakis(18-[[(1S)-1-carboxy-7-(2-methoxyethoxy)-4-oxoheptyl]amino]-18-oxooctadecanoic acid);4-hydroxy-3-methyl-N-[3-oxo-3-[[4-oxo-5-[2-[2-(propanoylamino)ethoxy]ethoxy]pentyl]amino]propyl]pent-4-enamide;3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[4-oxo-5-[2-[2-(propanoylamino)ethoxy]ethoxy]pentyl]propanamide;2-methyl-4-oxo-N-[3-oxo-3-[[4-oxo-5-[2-[2-(propanoylamino)ethoxy]ethoxy]pentyl]amino]propyl]pentanamide;N-[4-oxo-5-[2-[2-(propanoylamino)ethoxy]ethoxy]pentyl]propanamide
CID 158146591
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-ethyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 162098602
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid;methane
CID 160854702
(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen
CID 158917824
22-[4-[[(1S)-7-[2-[2-[[4-[[(5S,9R)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-9-carboxy-13-[[7-[2-[2-[[(4R)-4-carboxy-6-[4-[(19-carboxynonadecanoylamino)methyl]cyclohexyl]-6-oxohexanoyl]amino]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-6-oxotridecyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]-1-carboxy-4-oxoheptyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid
CID 158250215
14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen
CID 159699402
22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen
CID 158524526
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid?
The IUPAC name of 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid (CID 159017621) is 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid.
What is the SMILES notation for 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid?
The canonical SMILES for 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid is CCC(=O)CCCCCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCC(=O)NCCCCC(NC(=O)CC)C(=O)O.CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCC(=O)COCCOCCNC(=O)CCC(CC(=O)C1CCC(CNC(=O)CCCC(=O)O)CC1)C(=O)O.CCCNC(=O)C(CCC(=O)O)CC(=O)CCC(NC(=O)C1CCC(CCC(=O)CCCCC(=O)O)CC1)C(=O)O.CCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.CCOCCOCC(=O)CC(CCCCCC(=O)CC)C(=O)O.CCOCCOCC(=O)NC(CCCCNC(=O)CC)C(=O)O.CCOCCOCCOCCCNC(=O)CCN1C(=O)CC(C)C1=O.
What is the InChIKey of 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid?
The InChIKey is JTHDXXDNHIPVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O10.C28H46N2O10.C27H48O6.C26H47NO9S.C24H43NO6.C17H30N2O6.C17H30O6.C15H28N2O6.C12H22N2O4/c1-2-17-30-27(38)21(12-16-26(36)37)18-23(33)14-15-24(29(40)41)31-28(39)20-10-7-19(8-11-20)9-13-22(32)5-3-4-6-25(34)35;1-2-4-23(31)19-40-16-15-39-14-13-29-26(34)12-11-22(28(37)38)17-24(32)21-9-7-20(8-10-21)18-30-25(33)5-3-6-27(35)36;1-2-24(28)19-16-13-14-18-23(27(32)33)22-25(29)20-15-11-9-7-5-3-4-6-8-10-12-17-21-26(30)31;1-2-21(26(32)33)19-23(28)22(20-37(34,35)36)27-24(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-25(30)31;1-2-25-22(27)18-17-20(24(30)31)19-21(26)15-13-11-9-7-5-3-4-6-8-10-12-14-16-23(28)29;1-3-23-9-10-25-12-11-24-8-4-6-18-15(20)5-7-19-16(21)13-14(2)17(19)22;1-3-15(18)9-7-5-6-8-14(17(20)21)12-16(19)13-23-11-10-22-4-2;1-3-13(18)16-8-6-5-7-12(15(20)21)17-14(19)11-23-10-9-22-4-2;1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h19-21,24H,2-18H2,1H3,(H,30,38)(H,31,39)(H,34,35)(H,36,37)(H,40,41);20-22H,2-19H2,1H3,(H,29,34)(H,30,33)(H,35,36)(H,37,38);23H,2-22H2,1H3,(H,30,31)(H,32,33);21-22H,2-20H2,1H3,(H,27,29)(H,30,31)(H,32,33)(H,34,35,36);20H,2-19H2,1H3,(H,25,27)(H,28,29)(H,30,31);14H,3-13H2,1-2H3,(H,18,20);14H,3-13H2,1-2H3,(H,20,21);12H,3-11H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);9H,3-8H2,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid?
2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid has a molecular weight of 3892.95 g/mol, XLogP of 26.16, 170 rotatable bonds, 26 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(propanoylamino)hexanoic acid;2-[2-[4-[(4-carboxybutanoylamino)methyl]cyclohexyl]-2-oxoethyl]-5-oxo-5-[2-[2-(2-oxopentoxy)ethoxy]ethylamino]pentanoic acid;2-[[4-(7-carboxy-3-oxoheptyl)cyclohexanecarbonyl]amino]-5-oxo-7-(propylcarbamoyl)decanedioic acid;18-[(5-carboxy-3-oxo-1-sulfoheptan-2-yl)amino]-18-oxooctadecanoic acid;2-[[2-(2-ethoxyethoxy)acetyl]amino]-6-(propanoylamino)hexanoic acid;N-[3-[2-(2-ethoxyethoxy)ethoxy]propyl]-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide;2-[3-(2-ethoxyethoxy)-2-oxopropyl]-8-oxodecanoic acid;2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanedioic acid;4-oxo-2-(6-oxooctyl)nonadecanedioic acid is sourced from PubChem (CID 159017621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).