N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide

C40H81N3O2 — CID 141044961

IUPACN-[4-amino-1-(octadecanoylamino)butyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(44)42-38(34-33-37-41)43-40(45)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyDHDDNDYBJGPORI-UHFFFAOYSA-N
MW636.11 g/mol
LogP11.81
Rot. Bonds37

About N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide

N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide (PubChem CID 141044961) has the molecular formula C40H81N3O2 and a molecular weight of 636.11 g/mol. Its IUPAC name is N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide.

Molecular Properties

Compound NameN-[4-amino-1-(octadecanoylamino)butyl]octadecanamide
PubChem CID141044961
Molecular FormulaC40H81N3O2
Molecular Weight636.11 g/mol
Exact Mass635.63
IUPAC NameN-[4-amino-1-(octadecanoylamino)butyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(44)42-38(34-33-37-41)43-40(45)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,42,44)(H,43,45)
InChIKeyDHDDNDYBJGPORI-UHFFFAOYSA-N
XLogP11.81
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.11
LogP ≤ 511.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-amino-N-[1-(8-aminooctanoylamino)octyl]octanamide
CID 18787747
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
N-(6-aminohexan-2-yl)octanamide
CID 123172105
N-(4-aminobutan-2-yl)octanamide
CID 62087208
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
N-[5-amino-1-(ethylamino)-1-oxopentan-2-yl]dodecanamide
CID 121336815
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]decanamide
CID 73212204
N-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
N-(4-amino-1-oxobutan-2-yl)octanamide;methanamine
CID 145435395

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide?
The IUPAC name of N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide (CID 141044961) is N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide.
What is the SMILES notation for N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide?
The canonical SMILES for N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(CCCN)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide?
The InChIKey is DHDDNDYBJGPORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(44)42-38(34-33-37-41)43-40(45)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,42,44)(H,43,45).
What are the key properties of N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide?
N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide has a molecular weight of 636.11 g/mol, XLogP of 11.81, 37 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide is sourced from PubChem (CID 141044961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).