4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate

C37H73N5O11 — CID 170003075

IUPAC4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate
SMILESCC(OCCCCOC(=O)CCNCCCNCCO)C(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCNCCO
InChIInChI=1S/C37H73N5O11/c1-33(50-29-5-6-30-51-35(47)11-19-38-15-9-17-40-21-27-44)34(46)13-24-42(23-3-2-4-26-43)25-14-37(49)53-32-8-7-31-52-36(48)12-20-39-16-10-18-41-22-28-45/h33,38-41,43-45H,2-32H2,1H3
InChIKeyFATSACOPVCMZMY-UHFFFAOYSA-N
MW764.01 g/mol
LogP0.30
Rot. Bonds41

About 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate

4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate (PubChem CID 170003075) has the molecular formula C37H73N5O11 and a molecular weight of 764.01 g/mol. Its IUPAC name is 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate.

Molecular Properties

Compound Name4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate
PubChem CID170003075
Molecular FormulaC37H73N5O11
Molecular Weight764.01 g/mol
Exact Mass763.53
IUPAC Name4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate
SMILESCC(OCCCCOC(=O)CCNCCCNCCO)C(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCNCCO
InChIInChI=1S/C37H73N5O11/c1-33(50-29-5-6-30-51-35(47)11-19-38-15-9-17-40-21-27-44)34(46)13-24-42(23-3-2-4-26-43)25-14-37(49)53-32-8-7-31-52-36(48)12-20-39-16-10-18-41-22-28-45/h33,38-41,43-45H,2-32H2,1H3
InChIKeyFATSACOPVCMZMY-UHFFFAOYSA-N
XLogP0.30
TPSA217.25 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.01
LogP ≤ 50.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate with MolForge

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Related Compounds

6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
5-[3-[[3-[5-[3-(4-aminobutan-2-ylamino)propanoyloxy]pentoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]pentyl 3-(5-aminopentan-2-ylamino)propanoate
CID 153489703
dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
methyl 3-(3-aminopropylamino)propanoate;pentadecyl 3-[3-aminopropyl-(3-oxo-3-pentadecoxypropyl)amino]propanoate;pentadecyl 3-[3-[bis(3-oxo-3-pentadecoxypropyl)amino]propylamino]propanoate;pentadecyl 3-[3-[bis(3-oxo-3-pentadecoxypropyl)amino]propyl-(3-oxo-3-pentadecoxypropyl)amino]propanoate;pentadecyl 3-[3-[(3-oxo-3-pentadecoxypropyl)amino]propylamino]propanoate
CID 123508002
3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
CID 176880703
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate
CID 178070152
8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
CID 174157288

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate?
The IUPAC name of 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate (CID 170003075) is 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate.
What is the SMILES notation for 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate?
The canonical SMILES for 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate is CC(OCCCCOC(=O)CCNCCCNCCO)C(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCNCCO.
What is the InChIKey of 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate?
The InChIKey is FATSACOPVCMZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73N5O11/c1-33(50-29-5-6-30-51-35(47)11-19-38-15-9-17-40-21-27-44)34(46)13-24-42(23-3-2-4-26-43)25-14-37(49)53-32-8-7-31-52-36(48)12-20-39-16-10-18-41-22-28-45/h33,38-41,43-45H,2-32H2,1H3.
What are the key properties of 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate?
4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate has a molecular weight of 764.01 g/mol, XLogP of 0.30, 41 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate is sourced from PubChem (CID 170003075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).