butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate

C35H66N2O11 — CID 176880609

IUPACbutyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOC
InChIInChI=1S/C35H66N2O11/c1-3-4-27-45-32(40)15-21-36(19-9-7-11-25-38)22-16-33(41)46-28-13-5-6-14-29-47-34(42)17-23-37(20-10-8-12-26-39)24-18-35(43)48-31-30-44-2/h38-39H,3-31H2,1-2H3
InChIKeyGOPSGNMBKXYNFA-UHFFFAOYSA-N
MW690.92 g/mol
LogP3.66
Rot. Bonds35

About butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate

butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate (PubChem CID 176880609) has the molecular formula C35H66N2O11 and a molecular weight of 690.92 g/mol. Its IUPAC name is butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
PubChem CID176880609
Molecular FormulaC35H66N2O11
Molecular Weight690.92 g/mol
Exact Mass690.47
IUPAC Namebutyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOC
InChIInChI=1S/C35H66N2O11/c1-3-4-27-45-32(40)15-21-36(19-9-7-11-25-38)22-16-33(41)46-28-13-5-6-14-29-47-34(42)17-23-37(20-10-8-12-26-39)24-18-35(43)48-31-30-44-2/h38-39H,3-31H2,1-2H3
InChIKeyGOPSGNMBKXYNFA-UHFFFAOYSA-N
XLogP3.66
TPSA161.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
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-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
5-[hexyl(6-methoxyhexyl)amino]pentan-1-ol
CID 145304941
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
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

Frequently Asked Questions

What is the IUPAC name of butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate (CID 176880609) is butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate is CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOC.
What is the InChIKey of butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is GOPSGNMBKXYNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N2O11/c1-3-4-27-45-32(40)15-21-36(19-9-7-11-25-38)22-16-33(41)46-28-13-5-6-14-29-47-34(42)17-23-37(20-10-8-12-26-39)24-18-35(43)48-31-30-44-2/h38-39H,3-31H2,1-2H3.
What are the key properties of butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate?
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 690.92 g/mol, XLogP of 3.66, 35 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 176880609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).