4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate

C43H78N2O13 — CID 172526789

IUPAC4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
SMILESCCCCCCN(CCC(=O)OCCCCOC(=O)CCC)CCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCC
InChIInChI=1S/C43H78N2O13/c1-4-7-8-10-25-44(27-21-40(49)55-34-15-13-32-53-38(47)19-5-2)28-22-41(50)57-36-17-18-37-58-43(52)24-30-45(26-11-9-12-31-46)29-23-42(51)56-35-16-14-33-54-39(48)20-6-3/h46H,4-37H2,1-3H3
InChIKeyJGUPVWCVYFFKEN-UHFFFAOYSA-N
MW831.10 g/mol
LogP6.09
Rot. Bonds41

About 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate

4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate (PubChem CID 172526789) has the molecular formula C43H78N2O13 and a molecular weight of 831.10 g/mol. Its IUPAC name is 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate.

Molecular Properties

Compound Name4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
PubChem CID172526789
Molecular FormulaC43H78N2O13
Molecular Weight831.10 g/mol
Exact Mass830.55
IUPAC Name4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
SMILESCCCCCCN(CCC(=O)OCCCCOC(=O)CCC)CCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCC
InChIInChI=1S/C43H78N2O13/c1-4-7-8-10-25-44(27-21-40(49)55-34-15-13-32-53-38(47)19-5-2)28-22-41(50)57-36-17-18-37-58-43(52)24-30-45(26-11-9-12-31-46)29-23-42(51)56-35-16-14-33-54-39(48)20-6-3/h46H,4-37H2,1-3H3
InChIKeyJGUPVWCVYFFKEN-UHFFFAOYSA-N
XLogP6.09
TPSA184.51 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.10
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate with MolForge

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Related Compounds

hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate?
The IUPAC name of 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate (CID 172526789) is 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate.
What is the SMILES notation for 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate?
The canonical SMILES for 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate is CCCCCCN(CCC(=O)OCCCCOC(=O)CCC)CCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCC.
What is the InChIKey of 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate?
The InChIKey is JGUPVWCVYFFKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N2O13/c1-4-7-8-10-25-44(27-21-40(49)55-34-15-13-32-53-38(47)19-5-2)28-22-41(50)57-36-17-18-37-58-43(52)24-30-45(26-11-9-12-31-46)29-23-42(51)56-35-16-14-33-54-39(48)20-6-3/h46H,4-37H2,1-3H3.
What are the key properties of 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate?
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate has a molecular weight of 831.10 g/mol, XLogP of 6.09, 41 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate is sourced from PubChem (CID 172526789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).