dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate

C43H76N4O6 — CID 174291886

IUPACdec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate
SMILESCCCCCCC#CCCOC(=O)CCCCCNC(=O)CCN(C)CCCN(C)CCC(=O)NCCCCCC(=O)OCCC#CCCCCCC
InChIInChI=1S/C43H76N4O6/c1-5-7-9-11-13-15-17-25-38-52-42(50)28-21-19-23-32-44-40(48)30-36-46(3)34-27-35-47(4)37-31-41(49)45-33-24-20-22-29-43(51)53-39-26-18-16-14-12-10-8-6-2/h5-14,19-39H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyPZOQPDQMJPXOAE-UHFFFAOYSA-N
MW745.10 g/mol
LogP7.19
Rot. Bonds34

About dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate

dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate (PubChem CID 174291886) has the molecular formula C43H76N4O6 and a molecular weight of 745.10 g/mol. Its IUPAC name is dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate.

Molecular Properties

Compound Namedec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate
PubChem CID174291886
Molecular FormulaC43H76N4O6
Molecular Weight745.10 g/mol
Exact Mass744.58
IUPAC Namedec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate
SMILESCCCCCCC#CCCOC(=O)CCCCCNC(=O)CCN(C)CCCN(C)CCC(=O)NCCCCCC(=O)OCCC#CCCCCCC
InChIInChI=1S/C43H76N4O6/c1-5-7-9-11-13-15-17-25-38-52-42(50)28-21-19-23-32-44-40(48)30-36-46(3)34-27-35-47(4)37-31-41(49)45-33-24-20-22-29-43(51)53-39-26-18-16-14-12-10-8-6-2/h5-14,19-39H2,1-4H3,(H,44,48)(H,45,49)
InChIKeyPZOQPDQMJPXOAE-UHFFFAOYSA-N
XLogP7.19
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.10
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate with MolForge

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Related Compounds

3-[butyl(methyl)amino]-N-pentadecylpropanamide
CID 58040616
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
non-3-ynyl 8-bromooctanoate
CID 164551867
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118
3-[2-aminoethyl(methyl)amino]-N-tridecylpropanamide
CID 58105615
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943
2-[bis(carboxymethyl)amino]-6-[[4-[bis(2-pentacosa-10,12-diynoyloxyethyl)amino]-4-oxobutanoyl]amino]hexanoic acid
CID 100914671
oct-3-ynyl pentanoate
CID 175496394
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917
3-[butyl(methyl)amino]-N-(5-hydroxypentyl)propanamide
CID 108795355
N,N'-didecyldodeca-5,7-diynediamide
CID 88921625

Frequently Asked Questions

What is the IUPAC name of dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate?
The IUPAC name of dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate (CID 174291886) is dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate.
What is the SMILES notation for dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate?
The canonical SMILES for dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate is CCCCCCC#CCCOC(=O)CCCCCNC(=O)CCN(C)CCCN(C)CCC(=O)NCCCCCC(=O)OCCC#CCCCCCC.
What is the InChIKey of dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate?
The InChIKey is PZOQPDQMJPXOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76N4O6/c1-5-7-9-11-13-15-17-25-38-52-42(50)28-21-19-23-32-44-40(48)30-36-46(3)34-27-35-47(4)37-31-41(49)45-33-24-20-22-29-43(51)53-39-26-18-16-14-12-10-8-6-2/h5-14,19-39H2,1-4H3,(H,44,48)(H,45,49).
What are the key properties of dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate?
dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate has a molecular weight of 745.10 g/mol, XLogP of 7.19, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dec-3-ynyl 6-[3-[3-[[3-[(6-dec-3-ynoxy-6-oxohexyl)amino]-3-oxopropyl]-methylamino]propyl-methylamino]propanoylamino]hexanoate is sourced from PubChem (CID 174291886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).