20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide

C209H372N16O66S — CID 157174236

IUPAC20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CC(NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(C)=O.CCCCC(=O)C[C@@H](CC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.COCCOCC(=O)NCCOCCOCC(C)=O
InChIInChI=1S/C64H116N8O24S.C53H91N3O16.C33H57NO7.C29H52N2O6.C18H33NO7.C12H23NO6/c1-54(73)25-28-85-30-32-87-34-36-89-38-40-91-42-44-93-46-48-95-50-51-96-49-47-94-45-43-92-41-39-90-37-35-88-33-31-86-29-27-66-60(76)23-21-56(63(79)80)68-62(78)24-22-57(64(81)82)67-61(77)19-15-26-65-59(75)20-16-52-97(83,84)53-55(74)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-58-69-71-72-70-58;1-41(57)39-71-35-34-70-32-30-54-50(62)40-72-36-33-69-31-18-19-46(58)45(27-29-52(65)66)56-49(61)28-26-44(53(67)68)37-47(59)43-24-22-42(23-25-43)38-55-48(60)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-51(63)64;1-2-3-18-29(35)25-28(33(40)41)26-30(36)27-21-23-34(24-22-27)31(37)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-32(38)39;1-24(29(36)37)30-28(35)25-20-22-31(23-21-25)26(32)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-27(33)34;1-3-5-17(21)6-4-8-23-10-13-26-15-18(22)19-7-9-24-11-12-25-14-16(2)20;1-11(14)9-18-8-7-17-4-3-13-12(15)10-19-6-5-16-2/h56-57H,2-53H2,1H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,79,80)(H,81,82)(H,69,70,71,72);42-45H,2-40H2,1H3,(H,54,62)(H,55,60)(H,56,61)(H,63,64)(H,65,66)(H,67,68);27-28H,2-26H2,1H3,(H,38,39)(H,40,41);24-25H,2-23H2,1H3,(H,30,35)(H,33,34)(H,36,37);3-15H2,1-2H3,(H,19,22);3-10H2,1-2H3,(H,13,15)/t;42?,43?,44-,45+;28-;;;/m.10.../s1
InChIKeyANUZJZHUGGPQPF-IZHVSWBESA-N
MW4197.39 g/mol
LogP23.36
Rot. Bonds205

About 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide

20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide (PubChem CID 157174236) has the molecular formula C209H372N16O66S and a molecular weight of 4197.39 g/mol. Its IUPAC name is 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide
PubChem CID157174236
Molecular FormulaC209H372N16O66S
Molecular Weight4197.39 g/mol
Exact Mass4194.60
IUPAC Name20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CC(NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(C)=O.CCCCC(=O)C[C@@H](CC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.COCCOCC(=O)NCCOCCOCC(C)=O
InChIInChI=1S/C64H116N8O24S.C53H91N3O16.C33H57NO7.C29H52N2O6.C18H33NO7.C12H23NO6/c1-54(73)25-28-85-30-32-87-34-36-89-38-40-91-42-44-93-46-48-95-50-51-96-49-47-94-45-43-92-41-39-90-37-35-88-33-31-86-29-27-66-60(76)23-21-56(63(79)80)68-62(78)24-22-57(64(81)82)67-61(77)19-15-26-65-59(75)20-16-52-97(83,84)53-55(74)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-58-69-71-72-70-58;1-41(57)39-71-35-34-70-32-30-54-50(62)40-72-36-33-69-31-18-19-46(58)45(27-29-52(65)66)56-49(61)28-26-44(53(67)68)37-47(59)43-24-22-42(23-25-43)38-55-48(60)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-51(63)64;1-2-3-18-29(35)25-28(33(40)41)26-30(36)27-21-23-34(24-22-27)31(37)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-32(38)39;1-24(29(36)37)30-28(35)25-20-22-31(23-21-25)26(32)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-27(33)34;1-3-5-17(21)6-4-8-23-10-13-26-15-18(22)19-7-9-24-11-12-25-14-16(2)20;1-11(14)9-18-8-7-17-4-3-13-12(15)10-19-6-5-16-2/h56-57H,2-53H2,1H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,79,80)(H,81,82)(H,69,70,71,72);42-45H,2-40H2,1H3,(H,54,62)(H,55,60)(H,56,61)(H,63,64)(H,65,66)(H,67,68);27-28H,2-26H2,1H3,(H,38,39)(H,40,41);24-25H,2-23H2,1H3,(H,30,35)(H,33,34)(H,36,37);3-15H2,1-2H3,(H,19,22);3-10H2,1-2H3,(H,13,15)/t;42?,43?,44-,45+;28-;;;/m.10.../s1
InChIKeyANUZJZHUGGPQPF-IZHVSWBESA-N
XLogP23.36
TPSA1148.14 Ų
H-Bond Donors20
H-Bond Acceptors60
Rotatable Bonds205
Heavy Atoms292
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004197.39
LogP ≤ 523.36
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide?
The IUPAC name of 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide (CID 157174236) is 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide.
What is the SMILES notation for 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide?
The canonical SMILES for 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide is CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)C(=O)O.CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CC(NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.CCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(C)=O.CCCCC(=O)C[C@@H](CC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.COCCOCC(=O)NCCOCCOCC(C)=O.
What is the InChIKey of 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide?
The InChIKey is ANUZJZHUGGPQPF-IZHVSWBESA-N. The full InChI is InChI=1S/C64H116N8O24S.C53H91N3O16.C33H57NO7.C29H52N2O6.C18H33NO7.C12H23NO6/c1-54(73)25-28-85-30-32-87-34-36-89-38-40-91-42-44-93-46-48-95-50-51-96-49-47-94-45-43-92-41-39-90-37-35-88-33-31-86-29-27-66-60(76)23-21-56(63(79)80)68-62(78)24-22-57(64(81)82)67-61(77)19-15-26-65-59(75)20-16-52-97(83,84)53-55(74)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-58-69-71-72-70-58;1-41(57)39-71-35-34-70-32-30-54-50(62)40-72-36-33-69-31-18-19-46(58)45(27-29-52(65)66)56-49(61)28-26-44(53(67)68)37-47(59)43-24-22-42(23-25-43)38-55-48(60)20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21-51(63)64;1-2-3-18-29(35)25-28(33(40)41)26-30(36)27-21-23-34(24-22-27)31(37)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-32(38)39;1-24(29(36)37)30-28(35)25-20-22-31(23-21-25)26(32)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-27(33)34;1-3-5-17(21)6-4-8-23-10-13-26-15-18(22)19-7-9-24-11-12-25-14-16(2)20;1-11(14)9-18-8-7-17-4-3-13-12(15)10-19-6-5-16-2/h56-57H,2-53H2,1H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,79,80)(H,81,82)(H,69,70,71,72);42-45H,2-40H2,1H3,(H,54,62)(H,55,60)(H,56,61)(H,63,64)(H,65,66)(H,67,68);27-28H,2-26H2,1H3,(H,38,39)(H,40,41);24-25H,2-23H2,1H3,(H,30,35)(H,33,34)(H,36,37);3-15H2,1-2H3,(H,19,22);3-10H2,1-2H3,(H,13,15)/t;42?,43?,44-,45+;28-;;;/m.10.../s1.
What are the key properties of 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide?
20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide has a molecular weight of 4197.39 g/mol, XLogP of 23.36, 205 rotatable bonds, 20 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[4-[(3R)-3-carboxy-6-[[(3S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]heptan-3-yl]amino]-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid;20-[4-(1-carboxyethylcarbamoyl)piperidin-1-yl]-20-oxoicosanoic acid;18-[4-[(3S)-3-carboxy-5-oxononanoyl]piperidin-1-yl]-18-oxooctadecanoic acid;2-[[4-carboxy-4-[4-[4-[2-oxo-17-(2H-tetrazol-5-yl)heptadecyl]sulfonylbutanoylamino]butanoylamino]butanoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid;2-(2-methoxyethoxy)-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide;2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 157174236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).