decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate

C40H82N4O6 — CID 172572303

IUPACdecan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate
SMILESCCCCCCC(CCC)OC(=O)CCCCN(CCCCN(CCCCC(=O)OC(CCC)CCCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C40H82N4O6/c1-5-9-11-13-23-37(21-7-3)49-39(47)25-15-17-27-43(33-35(45)31-41)29-19-20-30-44(34-36(46)32-42)28-18-16-26-40(48)50-38(22-8-4)24-14-12-10-6-2/h35-38,45-46H,5-34,41-42H2,1-4H3
InChIKeyMWNQTIZHDCZHEB-UHFFFAOYSA-N
MW715.12 g/mol
LogP6.72
Rot. Bonds37

About decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate

decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate (PubChem CID 172572303) has the molecular formula C40H82N4O6 and a molecular weight of 715.12 g/mol. Its IUPAC name is decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate.

Molecular Properties

Compound Namedecan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate
PubChem CID172572303
Molecular FormulaC40H82N4O6
Molecular Weight715.12 g/mol
Exact Mass714.62
IUPAC Namedecan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate
SMILESCCCCCCC(CCC)OC(=O)CCCCN(CCCCN(CCCCC(=O)OC(CCC)CCCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C40H82N4O6/c1-5-9-11-13-23-37(21-7-3)49-39(47)25-15-17-27-43(33-35(45)31-41)29-19-20-30-44(34-36(46)32-42)28-18-16-26-40(48)50-38(22-8-4)24-14-12-10-6-2/h35-38,45-46H,5-34,41-42H2,1-4H3
InChIKeyMWNQTIZHDCZHEB-UHFFFAOYSA-N
XLogP6.72
TPSA151.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.12
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329764
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane
CID 161476893
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate
CID 167036793
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917

Frequently Asked Questions

What is the IUPAC name of decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate?
The IUPAC name of decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate (CID 172572303) is decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate.
What is the SMILES notation for decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate?
The canonical SMILES for decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate is CCCCCCC(CCC)OC(=O)CCCCN(CCCCN(CCCCC(=O)OC(CCC)CCCCCC)CC(O)CN)CC(O)CN.
What is the InChIKey of decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate?
The InChIKey is MWNQTIZHDCZHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82N4O6/c1-5-9-11-13-23-37(21-7-3)49-39(47)25-15-17-27-43(33-35(45)31-41)29-19-20-30-44(34-36(46)32-42)28-18-16-26-40(48)50-38(22-8-4)24-14-12-10-6-2/h35-38,45-46H,5-34,41-42H2,1-4H3.
What are the key properties of decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate?
decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate has a molecular weight of 715.12 g/mol, XLogP of 6.72, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate is sourced from PubChem (CID 172572303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).