2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate

C55H108N4O8 — CID 177165295

IUPAC2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate
SMILESCCCCCC(CCCCC)COC(=O)CCCCCN(CCC)C(=O)OCCN(CCCN(CC)CC)CCOC(=O)N(CCC)CCCCCC(=O)OCC(CCCCC)CCCCC
InChIInChI=1S/C55H108N4O8/c1-9-17-23-32-50(33-24-18-10-2)48-66-52(60)36-27-21-29-42-58(38-13-5)54(62)64-46-44-57(41-31-40-56(15-7)16-8)45-47-65-55(63)59(39-14-6)43-30-22-28-37-53(61)67-49-51(34-25-19-11-3)35-26-20-12-4/h50-51H,9-49H2,1-8H3
InChIKeyHUBMTBSMYCYTIH-UHFFFAOYSA-N
MW953.49 g/mol
LogP13.48
Rot. Bonds48

About 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate

2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate (PubChem CID 177165295) has the molecular formula C55H108N4O8 and a molecular weight of 953.49 g/mol. Its IUPAC name is 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate.

Molecular Properties

Compound Name2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate
PubChem CID177165295
Molecular FormulaC55H108N4O8
Molecular Weight953.49 g/mol
Exact Mass952.82
IUPAC Name2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate
SMILESCCCCCC(CCCCC)COC(=O)CCCCCN(CCC)C(=O)OCCN(CCCN(CC)CC)CCOC(=O)N(CCC)CCCCCC(=O)OCC(CCCCC)CCCCC
InChIInChI=1S/C55H108N4O8/c1-9-17-23-32-50(33-24-18-10-2)48-66-52(60)36-27-21-29-42-58(38-13-5)54(62)64-46-44-57(41-31-40-56(15-7)16-8)45-47-65-55(63)59(39-14-6)43-30-22-28-37-53(61)67-49-51(34-25-19-11-3)35-26-20-12-4/h50-51H,9-49H2,1-8H3
InChIKeyHUBMTBSMYCYTIH-UHFFFAOYSA-N
XLogP13.48
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.49
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate
CID 177165289
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-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 164717377
2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 142457222
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
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-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830

Frequently Asked Questions

What is the IUPAC name of 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate?
The IUPAC name of 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate (CID 177165295) is 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate.
What is the SMILES notation for 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate?
The canonical SMILES for 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate is CCCCCC(CCCCC)COC(=O)CCCCCN(CCC)C(=O)OCCN(CCCN(CC)CC)CCOC(=O)N(CCC)CCCCCC(=O)OCC(CCCCC)CCCCC.
What is the InChIKey of 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate?
The InChIKey is HUBMTBSMYCYTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108N4O8/c1-9-17-23-32-50(33-24-18-10-2)48-66-52(60)36-27-21-29-42-58(38-13-5)54(62)64-46-44-57(41-31-40-56(15-7)16-8)45-47-65-55(63)59(39-14-6)43-30-22-28-37-53(61)67-49-51(34-25-19-11-3)35-26-20-12-4/h50-51H,9-49H2,1-8H3.
What are the key properties of 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate?
2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate has a molecular weight of 953.49 g/mol, XLogP of 13.48, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate is sourced from PubChem (CID 177165295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).