(2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate

C46H81N3O6 — CID 91125260

IUPAC(2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C46H81N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-42(50)47-40-34-33-35-41(46(54)55-49-44(52)38-39-45(49)53)48-43(51)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,41,52-53H,3-16,21-37,40H2,1-2H3,(H,47,50)(H,48,51)
InChIKeyCCPXLHHINDISKK-UHFFFAOYSA-N
MW772.17 g/mol
LogP11.70
Rot. Bonds38

About (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate

(2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate (PubChem CID 91125260) has the molecular formula C46H81N3O6 and a molecular weight of 772.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate
PubChem CID91125260
Molecular FormulaC46H81N3O6
Molecular Weight772.17 g/mol
Exact Mass771.61
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)On1c(O)ccc1O
InChIInChI=1S/C46H81N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-42(50)47-40-34-33-35-41(46(54)55-49-44(52)38-39-45(49)53)48-43(51)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,41,52-53H,3-16,21-37,40H2,1-2H3,(H,47,50)(H,48,51)
InChIKeyCCPXLHHINDISKK-UHFFFAOYSA-N
XLogP11.70
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.17
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate 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

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
CID 123154022
(2,5-Dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate
CID 123303776
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate (CID 91125260) is (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate is CCCCCCCCC=CCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate?
The InChIKey is CCPXLHHINDISKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-42(50)47-40-34-33-35-41(46(54)55-49-44(52)38-39-45(49)53)48-43(51)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,41,52-53H,3-16,21-37,40H2,1-2H3,(H,47,50)(H,48,51).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate?
(2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate has a molecular weight of 772.17 g/mol, XLogP of 11.70, 38 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2,6-bis(octadec-9-enoylamino)hexanoate is sourced from PubChem (CID 91125260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).