18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane

C114H218N6O28 — CID 158439737

IUPAC18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane
SMILESC.C.C.CC(=O)CCOCCOCCN(CCOCCOCCC(C)=O)C(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCCCCCCCCCC(=O)NCCCCC(=O)N(CCOCCOCCC(C)=O)CCOCCOCCC(C)=O.CCCCCCCCCCCCCCCCCC(=O)NCCCCC(=O)N(CCOCCOCCC(C)=O)CCOCCOCCC(C)=O
InChIInChI=1S/C39H70N2O12.C39H74N2O8.C33H62N2O8.3CH4/c1-33(42)21-25-50-29-31-52-27-23-41(24-28-53-32-30-51-26-22-34(2)43)37(45)20-19-35(39(48)49)40-36(44)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-38(46)47;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38(44)40-25-20-19-22-39(45)41(26-30-48-34-32-46-28-23-36(2)42)27-31-49-35-33-47-29-24-37(3)43;1-4-5-6-7-8-9-10-11-12-15-32(38)34-19-14-13-16-33(39)35(20-24-42-28-26-40-22-17-30(2)36)21-25-43-29-27-41-23-18-31(3)37;;;/h35H,3-32H2,1-2H3,(H,40,44)(H,46,47)(H,48,49);4-35H2,1-3H3,(H,40,44);4-29H2,1-3H3,(H,34,38);3*1H4
InChIKeyHCQYUTDXDLKXOY-UHFFFAOYSA-N
MW2121.01 g/mol
LogP19.86
Rot. Bonds112

About 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane

18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane (PubChem CID 158439737) has the molecular formula C114H218N6O28 and a molecular weight of 2121.01 g/mol. Its IUPAC name is 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane.

Molecular Properties

Compound Name18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane
PubChem CID158439737
Molecular FormulaC114H218N6O28
Molecular Weight2121.01 g/mol
Exact Mass2119.58
IUPAC Name18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane
SMILESC.C.C.CC(=O)CCOCCOCCN(CCOCCOCCC(C)=O)C(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCCCCCCCCCC(=O)NCCCCC(=O)N(CCOCCOCCC(C)=O)CCOCCOCCC(C)=O.CCCCCCCCCCCCCCCCCC(=O)NCCCCC(=O)N(CCOCCOCCC(C)=O)CCOCCOCCC(C)=O
InChIInChI=1S/C39H70N2O12.C39H74N2O8.C33H62N2O8.3CH4/c1-33(42)21-25-50-29-31-52-27-23-41(24-28-53-32-30-51-26-22-34(2)43)37(45)20-19-35(39(48)49)40-36(44)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-38(46)47;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38(44)40-25-20-19-22-39(45)41(26-30-48-34-32-46-28-23-36(2)42)27-31-49-35-33-47-29-24-37(3)43;1-4-5-6-7-8-9-10-11-12-15-32(38)34-19-14-13-16-33(39)35(20-24-42-28-26-40-22-17-30(2)36)21-25-43-29-27-41-23-18-31(3)37;;;/h35H,3-32H2,1-2H3,(H,40,44)(H,46,47)(H,48,49);4-35H2,1-3H3,(H,40,44);4-29H2,1-3H3,(H,34,38);3*1H4
InChIKeyHCQYUTDXDLKXOY-UHFFFAOYSA-N
XLogP19.86
TPSA436.01 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds112
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002121.01
LogP ≤ 519.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane with MolForge

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Related Compounds

12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
CID 122631866
N-[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-4-oxobutyl]dodecanamide
CID 122631868
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
18-[[1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 118267227
18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 88946767
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
16-[3-[4-[3-[[4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutanoyl]amino]propoxy]butoxy]propylamino]-16-oxohexadecanoic acid
CID 123888203
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010
20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 118267209
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane?
The IUPAC name of 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane (CID 158439737) is 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane.
What is the SMILES notation for 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane?
The canonical SMILES for 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane is C.C.C.CC(=O)CCOCCOCCN(CCOCCOCCC(C)=O)C(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCCCCCCCCCC(=O)NCCCCC(=O)N(CCOCCOCCC(C)=O)CCOCCOCCC(C)=O.CCCCCCCCCCCCCCCCCC(=O)NCCCCC(=O)N(CCOCCOCCC(C)=O)CCOCCOCCC(C)=O.
What is the InChIKey of 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane?
The InChIKey is HCQYUTDXDLKXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N2O12.C39H74N2O8.C33H62N2O8.3CH4/c1-33(42)21-25-50-29-31-52-27-23-41(24-28-53-32-30-51-26-22-34(2)43)37(45)20-19-35(39(48)49)40-36(44)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-38(46)47;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38(44)40-25-20-19-22-39(45)41(26-30-48-34-32-46-28-23-36(2)42)27-31-49-35-33-47-29-24-37(3)43;1-4-5-6-7-8-9-10-11-12-15-32(38)34-19-14-13-16-33(39)35(20-24-42-28-26-40-22-17-30(2)36)21-25-43-29-27-41-23-18-31(3)37;;;/h35H,3-32H2,1-2H3,(H,40,44)(H,46,47)(H,48,49);4-35H2,1-3H3,(H,40,44);4-29H2,1-3H3,(H,34,38);3*1H4.
What are the key properties of 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane?
18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane has a molecular weight of 2121.01 g/mol, XLogP of 19.86, 112 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane is sourced from PubChem (CID 158439737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).