5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate

C42H72N2O20 — CID 59340001

IUPAC5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate
SMILESCOCCOC(=O)CCCC(=O)OC(C)N(CCN(C(C)OC(=O)CCCC(=O)OCCOC)C(C)OC(=O)CCCC(=O)OCCOC)C(C)OC(=O)CCCC(=O)OCCOC
InChIInChI=1S/C42H72N2O20/c1-31(61-39(49)17-9-13-35(45)57-27-23-53-5)43(32(2)62-40(50)18-10-14-36(46)58-28-24-54-6)21-22-44(33(3)63-41(51)19-11-15-37(47)59-29-25-55-7)34(4)64-42(52)20-12-16-38(48)60-30-26-56-8/h31-34H,9-30H2,1-8H3
InChIKeyODUKTLHMUZMXJH-UHFFFAOYSA-N
MW925.03 g/mol
LogP2.59
Rot. Bonds39

About 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate

5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate (PubChem CID 59340001) has the molecular formula C42H72N2O20 and a molecular weight of 925.03 g/mol. Its IUPAC name is 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate.

Molecular Properties

Compound Name5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate
PubChem CID59340001
Molecular FormulaC42H72N2O20
Molecular Weight925.03 g/mol
Exact Mass924.47
IUPAC Name5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate
SMILESCOCCOC(=O)CCCC(=O)OC(C)N(CCN(C(C)OC(=O)CCCC(=O)OCCOC)C(C)OC(=O)CCCC(=O)OCCOC)C(C)OC(=O)CCCC(=O)OCCOC
InChIInChI=1S/C42H72N2O20/c1-31(61-39(49)17-9-13-35(45)57-27-23-53-5)43(32(2)62-40(50)18-10-14-36(46)58-28-24-54-6)21-22-44(33(3)63-41(51)19-11-15-37(47)59-29-25-55-7)34(4)64-42(52)20-12-16-38(48)60-30-26-56-8/h31-34H,9-30H2,1-8H3
InChIKeyODUKTLHMUZMXJH-UHFFFAOYSA-N
XLogP2.59
TPSA253.80 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.03
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate with MolForge

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Related Compounds

2-methoxyethyl 5-methoxypentanoate
CID 58454735
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
1-[2-hydroxyethyl(1-octadecanoyloxyethyl)amino]ethyl octadecanoate
CID 90103858
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
2-methylpropyl 5-methoxypentanoate
CID 134561762
1-O-(2-fluoroethyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91723682
2-methoxyethyl 18-hydroxyoctadecanoate
CID 54055898
2-methoxyethyl octanoate
CID 14009347
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231
2-methoxyethyl 3-[bis(2-hydroperoxyethyl)amino]propanoate
CID 161393191
1-O-decyl 7-O-(5-methoxy-3-methylpentan-2-yl) heptanedioate
CID 91706771
bis(3-methoxybutyl) pentanedioate
CID 91752160

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate?
The IUPAC name of 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate (CID 59340001) is 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate.
What is the SMILES notation for 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate?
The canonical SMILES for 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate is COCCOC(=O)CCCC(=O)OC(C)N(CCN(C(C)OC(=O)CCCC(=O)OCCOC)C(C)OC(=O)CCCC(=O)OCCOC)C(C)OC(=O)CCCC(=O)OCCOC.
What is the InChIKey of 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate?
The InChIKey is ODUKTLHMUZMXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O20/c1-31(61-39(49)17-9-13-35(45)57-27-23-53-5)43(32(2)62-40(50)18-10-14-36(46)58-28-24-54-6)21-22-44(33(3)63-41(51)19-11-15-37(47)59-29-25-55-7)34(4)64-42(52)20-12-16-38(48)60-30-26-56-8/h31-34H,9-30H2,1-8H3.
What are the key properties of 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate?
5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate has a molecular weight of 925.03 g/mol, XLogP of 2.59, 39 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-[2-[bis[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl-[1-[5-(2-methoxyethoxy)-5-oxopentanoyl]oxyethyl]amino]ethyl] 1-O-(2-methoxyethyl) pentanedioate is sourced from PubChem (CID 59340001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).