methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate

C39H77N3O4 — CID 167171967

IUPACmethyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)OC)CCN(CCO)C1CCC1
InChIInChI=1S/C39H77N3O4/c1-4-6-8-10-12-16-23-36(24-17-13-11-9-7-5-2)35-40-38(44)27-18-14-20-29-41(30-21-15-19-28-39(45)46-3)31-32-42(33-34-43)37-25-22-26-37/h36-37,43H,4-35H2,1-3H3,(H,40,44)
InChIKeyKOIHAQCPENYMMR-UHFFFAOYSA-N
MW652.06 g/mol
LogP8.66
Rot. Bonds34

About methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate

methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate (PubChem CID 167171967) has the molecular formula C39H77N3O4 and a molecular weight of 652.06 g/mol. Its IUPAC name is methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate
PubChem CID167171967
Molecular FormulaC39H77N3O4
Molecular Weight652.06 g/mol
Exact Mass651.59
IUPAC Namemethyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)OC)CCN(CCO)C1CCC1
InChIInChI=1S/C39H77N3O4/c1-4-6-8-10-12-16-23-36(24-17-13-11-9-7-5-2)35-40-38(44)27-18-14-20-29-41(30-21-15-19-28-39(45)46-3)31-32-42(33-34-43)37-25-22-26-37/h36-37,43H,4-35H2,1-3H3,(H,40,44)
InChIKeyKOIHAQCPENYMMR-UHFFFAOYSA-N
XLogP8.66
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.06
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate with MolForge

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Related Compounds

6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
CID 164773663
6-[cyclobutyl(2-hydroxyethyl)amino]-N-(2-octyldecyl)hexanamide
CID 169317754
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621
6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
CID 170198532
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496
2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate
CID 170198617
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317480
[6-[cyclohexyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317444
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate?
The IUPAC name of methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate (CID 167171967) is methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate is CCCCCCCCC(CCCCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)OC)CCN(CCO)C1CCC1.
What is the InChIKey of methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate?
The InChIKey is KOIHAQCPENYMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N3O4/c1-4-6-8-10-12-16-23-36(24-17-13-11-9-7-5-2)35-40-38(44)27-18-14-20-29-41(30-21-15-19-28-39(45)46-3)31-32-42(33-34-43)37-25-22-26-37/h36-37,43H,4-35H2,1-3H3,(H,40,44).
What are the key properties of methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate?
methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate has a molecular weight of 652.06 g/mol, XLogP of 8.66, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 167171967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).