(5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide

C74H143N7O3 — CID 10260737

IUPAC(5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCCCC(NC(=O)CNCCCNCCCCNCCCN)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H143N7O3/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-60-72(82)79-67-52-51-59-71(80-73(83)70-78-66-58-65-77-63-54-53-62-76-64-57-61-75)74(84)81(68-55-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)69-56-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h16,19,25,28,32,35,41,44,71,76-78H,4-15,17-18,20-24,26-27,29-31,33-34,36-40,42-43,45-70,75H2,1-3H3,(H,79,82)(H,80,83)/b19-16+,28-25+,35-32+,44-41+
InChIKeyQKMXZWUMHDAJAI-FUNOTGPESA-N
MW1179.00 g/mol
LogP18.54
Rot. Bonds69

About (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide

(5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide (PubChem CID 10260737) has the molecular formula C74H143N7O3 and a molecular weight of 1179.00 g/mol. Its IUPAC name is (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide.

Molecular Properties

Compound Name(5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide
PubChem CID10260737
Molecular FormulaC74H143N7O3
Molecular Weight1179.00 g/mol
Exact Mass1178.13
IUPAC Name(5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCCCC(NC(=O)CNCCCNCCCCNCCCN)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H143N7O3/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-60-72(82)79-67-52-51-59-71(80-73(83)70-78-66-58-65-77-63-54-53-62-76-64-57-61-75)74(84)81(68-55-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)69-56-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h16,19,25,28,32,35,41,44,71,76-78H,4-15,17-18,20-24,26-27,29-31,33-34,36-40,42-43,45-70,75H2,1-3H3,(H,79,82)(H,80,83)/b19-16+,28-25+,35-32+,44-41+
InChIKeyQKMXZWUMHDAJAI-FUNOTGPESA-N
XLogP18.54
TPSA140.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds69
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.00
LogP ≤ 518.54
H-Bond Donors ≤ 56
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 (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide?
The IUPAC name of (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide (CID 10260737) is (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide.
What is the SMILES notation for (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide?
The canonical SMILES for (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCCCC(NC(=O)CNCCCNCCCCNCCCN)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide?
The InChIKey is QKMXZWUMHDAJAI-FUNOTGPESA-N. The full InChI is InChI=1S/C74H143N7O3/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-60-72(82)79-67-52-51-59-71(80-73(83)70-78-66-58-65-77-63-54-53-62-76-64-57-61-75)74(84)81(68-55-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)69-56-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h16,19,25,28,32,35,41,44,71,76-78H,4-15,17-18,20-24,26-27,29-31,33-34,36-40,42-43,45-70,75H2,1-3H3,(H,79,82)(H,80,83)/b19-16+,28-25+,35-32+,44-41+.
What are the key properties of (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide?
(5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide has a molecular weight of 1179.00 g/mol, XLogP of 18.54, 69 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E,14E)-N-[5-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-6-(dioctadecylamino)-6-oxohexyl]icosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 10260737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).