2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate

C66H130N4O9 — CID 177165289

IUPAC2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate
SMILESCCCCCCCCN(CCCCCC(=O)OCC(CCCCC)CCCCC)C(=O)OCCN(CCOC(=O)N(CCCCCCCC)CCCCCC(=O)OCC(CCCCC)CCCCC)CCN(CC)CCCCO
InChIInChI=1S/C66H130N4O9/c1-8-15-21-23-25-35-48-69(50-37-27-33-45-63(72)78-59-61(41-29-17-10-3)42-30-18-11-4)65(74)76-57-54-68(53-52-67(14-7)47-39-40-56-71)55-58-77-66(75)70(49-36-26-24-22-16-9-2)51-38-28-34-46-64(73)79-60-62(43-31-19-12-5)44-32-20-13-6/h61-62,71H,8-60H2,1-7H3
InChIKeyITXINLRGDAUHEV-UHFFFAOYSA-N
MW1123.78 g/mol
LogP16.74
Rot. Bonds60

About 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate

2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate (PubChem CID 177165289) has the molecular formula C66H130N4O9 and a molecular weight of 1123.78 g/mol. Its IUPAC name is 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate.

Molecular Properties

Compound Name2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate
PubChem CID177165289
Molecular FormulaC66H130N4O9
Molecular Weight1123.78 g/mol
Exact Mass1122.98
IUPAC Name2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate
SMILESCCCCCCCCN(CCCCCC(=O)OCC(CCCCC)CCCCC)C(=O)OCCN(CCOC(=O)N(CCCCCCCC)CCCCCC(=O)OCC(CCCCC)CCCCC)CCN(CC)CCCCO
InChIInChI=1S/C66H130N4O9/c1-8-15-21-23-25-35-48-69(50-37-27-33-45-63(72)78-59-61(41-29-17-10-3)42-30-18-11-4)65(74)76-57-54-68(53-52-67(14-7)47-39-40-56-71)55-58-77-66(75)70(49-36-26-24-22-16-9-2)51-38-28-34-46-64(73)79-60-62(43-31-19-12-5)44-32-20-13-6/h61-62,71H,8-60H2,1-7H3
InChIKeyITXINLRGDAUHEV-UHFFFAOYSA-N
XLogP16.74
TPSA138.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds60
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.78
LogP ≤ 516.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate
CID 177165295
2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate
CID 164955273
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate
CID 177165232
ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
CID 176689604
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322

Frequently Asked Questions

What is the IUPAC name of 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate?
The IUPAC name of 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate (CID 177165289) is 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate.
What is the SMILES notation for 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate?
The canonical SMILES for 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate is CCCCCCCCN(CCCCCC(=O)OCC(CCCCC)CCCCC)C(=O)OCCN(CCOC(=O)N(CCCCCCCC)CCCCCC(=O)OCC(CCCCC)CCCCC)CCN(CC)CCCCO.
What is the InChIKey of 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate?
The InChIKey is ITXINLRGDAUHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130N4O9/c1-8-15-21-23-25-35-48-69(50-37-27-33-45-63(72)78-59-61(41-29-17-10-3)42-30-18-11-4)65(74)76-57-54-68(53-52-67(14-7)47-39-40-56-71)55-58-77-66(75)70(49-36-26-24-22-16-9-2)51-38-28-34-46-64(73)79-60-62(43-31-19-12-5)44-32-20-13-6/h61-62,71H,8-60H2,1-7H3.
What are the key properties of 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate?
2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate has a molecular weight of 1123.78 g/mol, XLogP of 16.74, 60 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate is sourced from PubChem (CID 177165289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).