3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate

C49H93N3O5 — CID 176869635

IUPAC3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCn1ccnc1)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C49H93N3O5/c1-5-9-13-15-21-29-45(27-19-11-7-3)34-41-56-48(54)32-23-17-18-26-37-51(39-40-52-38-36-50-44-52)43-47(53)31-24-25-33-49(55)57-42-35-46(28-20-12-8-4)30-22-16-14-10-6-2/h36,38,44-47,53H,5-35,37,39-43H2,1-4H3
InChIKeyMEUPGUFTVIMGBZ-UHFFFAOYSA-N
MW804.30 g/mol
LogP13.04
Rot. Bonds43

About 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate

3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate (PubChem CID 176869635) has the molecular formula C49H93N3O5 and a molecular weight of 804.30 g/mol. Its IUPAC name is 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate.

Molecular Properties

Compound Name3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
PubChem CID176869635
Molecular FormulaC49H93N3O5
Molecular Weight804.30 g/mol
Exact Mass803.71
IUPAC Name3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCn1ccnc1)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC
InChIInChI=1S/C49H93N3O5/c1-5-9-13-15-21-29-45(27-19-11-7-3)34-41-56-48(54)32-23-17-18-26-37-51(39-40-52-38-36-50-44-52)43-47(53)31-24-25-33-49(55)57-42-35-46(28-20-12-8-4)30-22-16-14-10-6-2/h36,38,44-47,53H,5-35,37,39-43H2,1-4H3
InChIKeyMEUPGUFTVIMGBZ-UHFFFAOYSA-N
XLogP13.04
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.30
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
3-pentyldecyl 6-hydroxy-7-[2-(4-methylimidazol-1-yl)ethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 178085180
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
CID 176870450
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
3-hexylnonyl 8-[[8-(1-bicyclo[2.2.2]octanylmethoxy)-8-hydroxyoctyl]-(3-imidazol-1-ylpropyl)amino]octanoate
CID 174194077
[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870362
[(5S)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870374
[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870495
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
CID 176870457

Frequently Asked Questions

What is the IUPAC name of 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The IUPAC name of 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate (CID 176869635) is 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate.
What is the SMILES notation for 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The canonical SMILES for 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate is CCCCCCCC(CCCCC)CCOC(=O)CCCCCCN(CCn1ccnc1)CC(O)CCCCC(=O)OCCC(CCCCC)CCCCCCC.
What is the InChIKey of 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
The InChIKey is MEUPGUFTVIMGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93N3O5/c1-5-9-13-15-21-29-45(27-19-11-7-3)34-41-56-48(54)32-23-17-18-26-37-51(39-40-52-38-36-50-44-52)43-47(53)31-24-25-33-49(55)57-42-35-46(28-20-12-8-4)30-22-16-14-10-6-2/h36,38,44-47,53H,5-35,37,39-43H2,1-4H3.
What are the key properties of 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate?
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate has a molecular weight of 804.30 g/mol, XLogP of 13.04, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate is sourced from PubChem (CID 176869635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).