bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate

C62H119N3O8 — CID 176637532

IUPACbis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCOCC(CCC(=O)OCCNC(=O)CCCCCCCCCCCCCCC)C(=O)OCCNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C62H119N3O8/c1-4-7-10-13-16-19-22-25-26-29-32-35-36-39-42-45-58(66)63-50-53-71-56-57(62(70)73-55-52-65-60(68)47-44-41-38-34-31-28-24-21-18-15-12-9-6-3)48-49-61(69)72-54-51-64-59(67)46-43-40-37-33-30-27-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3,(H,63,66)(H,64,67)(H,65,68)
InChIKeyOXUQBZBQTRWBPL-UHFFFAOYSA-N
MW1034.65 g/mol
LogP16.06
Rot. Bonds59

About bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate

bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate (PubChem CID 176637532) has the molecular formula C62H119N3O8 and a molecular weight of 1034.65 g/mol. Its IUPAC name is bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate.

Molecular Properties

Compound Namebis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate
PubChem CID176637532
Molecular FormulaC62H119N3O8
Molecular Weight1034.65 g/mol
Exact Mass1033.90
IUPAC Namebis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCOCC(CCC(=O)OCCNC(=O)CCCCCCCCCCCCCCC)C(=O)OCCNC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C62H119N3O8/c1-4-7-10-13-16-19-22-25-26-29-32-35-36-39-42-45-58(66)63-50-53-71-56-57(62(70)73-55-52-65-60(68)47-44-41-38-34-31-28-24-21-18-15-12-9-6-3)48-49-61(69)72-54-51-64-59(67)46-43-40-37-33-30-27-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3,(H,63,66)(H,64,67)(H,65,68)
InChIKeyOXUQBZBQTRWBPL-UHFFFAOYSA-N
XLogP16.06
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds59
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.65
LogP ≤ 516.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(hexadecanoylamino)ethyl] 2-[2-(hexadecanoylamino)ethoxymethyl]pentanedioate
CID 176637531
2-(hexadecanoylamino)ethyl 4-(2,3-dihydroxypropoxy)-4-hydroxybutanoate
CID 134439557
2-(dodecanoylamino)ethyl 2-aminoacetate
CID 166463267
dodecyl 3-(octanoylamino)propanoate
CID 91714455
4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate
CID 134439722
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
N-[2-(2-aminooxyethoxy)ethyl]octadecanamide
CID 87339139
2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 139440442
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(decanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylperoxy]acetic acid
CID 175751113
N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]hexadecanamide
CID 145049534

Frequently Asked Questions

What is the IUPAC name of bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate?
The IUPAC name of bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate (CID 176637532) is bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate.
What is the SMILES notation for bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate?
The canonical SMILES for bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate is CCCCCCCCCCCCCCCCCC(=O)NCCOCC(CCC(=O)OCCNC(=O)CCCCCCCCCCCCCCC)C(=O)OCCNC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate?
The InChIKey is OXUQBZBQTRWBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H119N3O8/c1-4-7-10-13-16-19-22-25-26-29-32-35-36-39-42-45-58(66)63-50-53-71-56-57(62(70)73-55-52-65-60(68)47-44-41-38-34-31-28-24-21-18-15-12-9-6-3)48-49-61(69)72-54-51-64-59(67)46-43-40-37-33-30-27-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3,(H,63,66)(H,64,67)(H,65,68).
What are the key properties of bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate?
bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate has a molecular weight of 1034.65 g/mol, XLogP of 16.06, 59 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(hexadecanoylamino)ethyl] 2-[2-(octadecanoylamino)ethoxymethyl]pentanedioate is sourced from PubChem (CID 176637532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).