N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide

C46H86N4O6 — CID 59449931

IUPACN-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCNC(=O)C(CCC(C)=O)NC(=O)CCCCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C46H86N4O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(54)49-41(40(4)52)35-36-43(53)47-37-38-48-46(56)42(34-33-39(3)51)50-45(55)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-42H,5-38H2,1-4H3,(H,47,53)(H,48,56)(H,49,54)(H,50,55)
InChIKeyXGWVQBJIUIZWRJ-UHFFFAOYSA-N
MW791.22 g/mol
LogP9.89
Rot. Bonds41

About N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide

N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide (PubChem CID 59449931) has the molecular formula C46H86N4O6 and a molecular weight of 791.22 g/mol. Its IUPAC name is N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide.

Molecular Properties

Compound NameN-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
PubChem CID59449931
Molecular FormulaC46H86N4O6
Molecular Weight791.22 g/mol
Exact Mass790.65
IUPAC NameN-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCNC(=O)C(CCC(C)=O)NC(=O)CCCCCCCCCCCCCCC)C(C)=O
InChIInChI=1S/C46H86N4O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(54)49-41(40(4)52)35-36-43(53)47-37-38-48-46(56)42(34-33-39(3)51)50-45(55)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-42H,5-38H2,1-4H3,(H,47,53)(H,48,56)(H,49,54)(H,50,55)
InChIKeyXGWVQBJIUIZWRJ-UHFFFAOYSA-N
XLogP9.89
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.22
LogP ≤ 59.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide with MolForge

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Related Compounds

(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
CID 118183467
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
N-(7-amino-2-oxoheptan-3-yl)-6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanamide
CID 144955370
(2S)-2-[(2-aminoacetyl)amino]-N,N'-dibutylpentanediamide
CID 177434550
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
[11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium
CID 101025166
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide?
The IUPAC name of N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide (CID 59449931) is N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide.
What is the SMILES notation for N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide?
The canonical SMILES for N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCNC(=O)C(CCC(C)=O)NC(=O)CCCCCCCCCCCCCCC)C(C)=O.
What is the InChIKey of N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide?
The InChIKey is XGWVQBJIUIZWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86N4O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(54)49-41(40(4)52)35-36-43(53)47-37-38-48-46(56)42(34-33-39(3)51)50-45(55)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41-42H,5-38H2,1-4H3,(H,47,53)(H,48,56)(H,49,54)(H,50,55).
What are the key properties of N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide?
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide has a molecular weight of 791.22 g/mol, XLogP of 9.89, 41 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide is sourced from PubChem (CID 59449931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).