heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate

C51H95N3O6 — CID 177305374

IUPACheptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCNC(=O)c1cc[nH]c1
InChIInChI=1S/C51H95N3O6/c1-4-7-10-13-16-17-18-24-32-43-59-49(56)35-29-25-31-42-54(45-47(55)38-40-53-51(58)46-37-39-52-44-46)41-30-23-19-22-28-36-50(57)60-48(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h37,39,44,47-48,52,55H,4-36,38,40-43,45H2,1-3H3,(H,53,58)
InChIKeyAOBJLUCEQDVQGP-UHFFFAOYSA-N
MW846.34 g/mol
LogP13.19
Rot. Bonds45

About heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 177305374) has the molecular formula C51H95N3O6 and a molecular weight of 846.34 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID177305374
Molecular FormulaC51H95N3O6
Molecular Weight846.34 g/mol
Exact Mass845.72
IUPAC Nameheptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCNC(=O)c1cc[nH]c1
InChIInChI=1S/C51H95N3O6/c1-4-7-10-13-16-17-18-24-32-43-59-49(56)35-29-25-31-42-54(45-47(55)38-40-53-51(58)46-37-39-52-44-46)41-30-23-19-22-28-36-50(57)60-48(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h37,39,44,47-48,52,55H,4-36,38,40-43,45H2,1-3H3,(H,53,58)
InChIKeyAOBJLUCEQDVQGP-UHFFFAOYSA-N
XLogP13.19
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.34
LogP ≤ 513.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305366
heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate
CID 177305323
heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate
CID 177305362
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-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-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305326
heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305324
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
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
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 177305374) is heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCNC(=O)c1cc[nH]c1.
What is the InChIKey of heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is AOBJLUCEQDVQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95N3O6/c1-4-7-10-13-16-17-18-24-32-43-59-49(56)35-29-25-31-42-54(45-47(55)38-40-53-51(58)46-37-39-52-44-46)41-30-23-19-22-28-36-50(57)60-48(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h37,39,44,47-48,52,55H,4-36,38,40-43,45H2,1-3H3,(H,53,58).
What are the key properties of heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 846.34 g/mol, XLogP of 13.19, 45 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 177305374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).