heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate

C49H91N3O6 — CID 177305362

IUPACheptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCC(=O)OC(C)CCCCC)CC(O)CCCCNC(=O)c1cc[nH]c1
InChIInChI=1S/C49H91N3O6/c1-5-8-11-13-16-22-32-46(33-23-17-14-12-9-6-2)58-48(55)35-24-18-15-19-28-39-52(40-29-20-25-34-47(54)57-43(4)30-21-10-7-3)42-45(53)31-26-27-37-51-49(56)44-36-38-50-41-44/h36,38,41,43,45-46,50,53H,5-35,37,39-40,42H2,1-4H3,(H,51,56)
InChIKeyFIHBSGKEFJXHDP-UHFFFAOYSA-N
MW818.28 g/mol
LogP12.40
Rot. Bonds42

About heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate

heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate (PubChem CID 177305362) has the molecular formula C49H91N3O6 and a molecular weight of 818.28 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate
PubChem CID177305362
Molecular FormulaC49H91N3O6
Molecular Weight818.28 g/mol
Exact Mass817.69
IUPAC Nameheptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCC(=O)OC(C)CCCCC)CC(O)CCCCNC(=O)c1cc[nH]c1
InChIInChI=1S/C49H91N3O6/c1-5-8-11-13-16-22-32-46(33-23-17-14-12-9-6-2)58-48(55)35-24-18-15-19-28-39-52(40-29-20-25-34-47(54)57-43(4)30-21-10-7-3)42-45(53)31-26-27-37-51-49(56)44-36-38-50-41-44/h36,38,41,43,45-46,50,53H,5-35,37,39-40,42H2,1-4H3,(H,51,56)
InChIKeyFIHBSGKEFJXHDP-UHFFFAOYSA-N
XLogP12.40
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.28
LogP ≤ 512.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305374
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-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
octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate
CID 167290124
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 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329764
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate (CID 177305362) is heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCC(=O)OC(C)CCCCC)CC(O)CCCCNC(=O)c1cc[nH]c1.
What is the InChIKey of heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate?
The InChIKey is FIHBSGKEFJXHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H91N3O6/c1-5-8-11-13-16-22-32-46(33-23-17-14-12-9-6-2)58-48(55)35-24-18-15-19-28-39-52(40-29-20-25-34-47(54)57-43(4)30-21-10-7-3)42-45(53)31-26-27-37-51-49(56)44-36-38-50-41-44/h36,38,41,43,45-46,50,53H,5-35,37,39-40,42H2,1-4H3,(H,51,56).
What are the key properties of heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate?
heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate has a molecular weight of 818.28 g/mol, XLogP of 12.40, 42 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate is sourced from PubChem (CID 177305362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).