2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate

C68H138N4O6 — CID 172572388

IUPAC2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCCCN(CCCCN(CCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C68H138N4O6/c1-5-9-13-17-21-25-27-31-35-39-49-63(47-37-33-29-23-19-15-11-7-3)61-77-67(75)51-41-43-53-71(59-65(73)57-69)55-45-46-56-72(60-66(74)58-70)54-44-42-52-68(76)78-62-64(48-38-34-30-24-20-16-12-8-4)50-40-36-32-28-26-22-18-14-10-6-2/h63-66,73-74H,5-62,69-70H2,1-4H3
InChIKeyDKZZIKAUMRSIDZ-UHFFFAOYSA-N
MW1107.87 g/mol
LogP17.35
Rot. Bonds65

About 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate

2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate (PubChem CID 172572388) has the molecular formula C68H138N4O6 and a molecular weight of 1107.87 g/mol. Its IUPAC name is 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate.

Molecular Properties

Compound Name2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
PubChem CID172572388
Molecular FormulaC68H138N4O6
Molecular Weight1107.87 g/mol
Exact Mass1107.06
IUPAC Name2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCCCN(CCCCN(CCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)CC(O)CN)CC(O)CN
InChIInChI=1S/C68H138N4O6/c1-5-9-13-17-21-25-27-31-35-39-49-63(47-37-33-29-23-19-15-11-7-3)61-77-67(75)51-41-43-53-71(59-65(73)57-69)55-45-46-56-72(60-66(74)58-70)54-44-42-52-68(76)78-62-64(48-38-34-30-24-20-16-12-8-4)50-40-36-32-28-26-22-18-14-10-6-2/h63-66,73-74H,5-62,69-70H2,1-4H3
InChIKeyDKZZIKAUMRSIDZ-UHFFFAOYSA-N
XLogP17.35
TPSA151.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds65
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.87
LogP ≤ 517.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate with MolForge

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Related Compounds

2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
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
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-tetradecyloctadecyl hexadecanoate
CID 3023956
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426

Frequently Asked Questions

What is the IUPAC name of 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate?
The IUPAC name of 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate (CID 172572388) is 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate.
What is the SMILES notation for 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate?
The canonical SMILES for 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)CCCCN(CCCCN(CCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)CC(O)CN)CC(O)CN.
What is the InChIKey of 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate?
The InChIKey is DKZZIKAUMRSIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H138N4O6/c1-5-9-13-17-21-25-27-31-35-39-49-63(47-37-33-29-23-19-15-11-7-3)61-77-67(75)51-41-43-53-71(59-65(73)57-69)55-45-46-56-72(60-66(74)58-70)54-44-42-52-68(76)78-62-64(48-38-34-30-24-20-16-12-8-4)50-40-36-32-28-26-22-18-14-10-6-2/h63-66,73-74H,5-62,69-70H2,1-4H3.
What are the key properties of 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate?
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate has a molecular weight of 1107.87 g/mol, XLogP of 17.35, 65 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate is sourced from PubChem (CID 172572388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).