heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate

C52H98N4O6 — CID 177305326

IUPACheptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCCCNC(=O)c1ccn[nH]1
InChIInChI=1S/C52H98N4O6/c1-4-7-10-13-16-17-18-24-34-45-61-50(58)38-29-25-33-44-56(46-47(57)35-30-31-41-53-52(60)49-40-42-54-55-49)43-32-23-19-22-28-39-51(59)62-48(36-26-20-14-11-8-5-2)37-27-21-15-12-9-6-3/h40,42,47-48,57H,4-39,41,43-46H2,1-3H3,(H,53,60)(H,54,55)
InChIKeyDWAVTBOXWDFPQN-UHFFFAOYSA-N
MW875.38 g/mol
LogP13.36
Rot. Bonds47

About heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 177305326) has the molecular formula C52H98N4O6 and a molecular weight of 875.38 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID177305326
Molecular FormulaC52H98N4O6
Molecular Weight875.38 g/mol
Exact Mass874.75
IUPAC Nameheptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCCCNC(=O)c1ccn[nH]1
InChIInChI=1S/C52H98N4O6/c1-4-7-10-13-16-17-18-24-34-45-61-50(58)38-29-25-33-44-56(46-47(57)35-30-31-41-53-52(60)49-40-42-54-55-49)43-32-23-19-22-28-39-51(59)62-48(36-26-20-14-11-8-5-2)37-27-21-15-12-9-6-3/h40,42,47-48,57H,4-39,41,43-46H2,1-3H3,(H,53,60)(H,54,55)
InChIKeyDWAVTBOXWDFPQN-UHFFFAOYSA-N
XLogP13.36
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.38
LogP ≤ 513.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[[2-hydroxy-6-[(5-hydroxy-1H-pyrrole-2-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305349
heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-4-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305341
heptadecan-9-yl 8-[[2-hydroxy-6-[(3-hydroxy-1H-pyrrole-2-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305343
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305374
heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305324
pentyl 9-[(5-heptadecan-9-yloxy-5-oxopentyl)-[4-(1H-imidazole-5-carbonylamino)butyl]amino]nonanoate
CID 171836765
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
heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate
CID 177305323
pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 158726105
heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305366

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 177305326) is heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCCCNC(=O)c1ccn[nH]1.
What is the InChIKey of heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is DWAVTBOXWDFPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H98N4O6/c1-4-7-10-13-16-17-18-24-34-45-61-50(58)38-29-25-33-44-56(46-47(57)35-30-31-41-53-52(60)49-40-42-54-55-49)43-32-23-19-22-28-39-51(59)62-48(36-26-20-14-11-8-5-2)37-27-21-15-12-9-6-3/h40,42,47-48,57H,4-39,41,43-46H2,1-3H3,(H,53,60)(H,54,55).
What are the key properties of heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 875.38 g/mol, XLogP of 13.36, 47 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 177305326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).