6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid

C29H57N3O4 — CID 174209801

IUPAC6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCCC(NC)C(=O)O
InChIInChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-27(33)31-24-19-15-17-23-28(34)32-25-20-18-21-26(30-2)29(35)36/h26,30H,3-25H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyWPLRFWNPWXRZGZ-UHFFFAOYSA-N
MW511.79 g/mol
LogP6.10
Rot. Bonds27

About 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid

6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid (PubChem CID 174209801) has the molecular formula C29H57N3O4 and a molecular weight of 511.79 g/mol. Its IUPAC name is 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
PubChem CID174209801
Molecular FormulaC29H57N3O4
Molecular Weight511.79 g/mol
Exact Mass511.43
IUPAC Name6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCCC(NC)C(=O)O
InChIInChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-27(33)31-24-19-15-17-23-28(34)32-25-20-18-21-26(30-2)29(35)36/h26,30H,3-25H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyWPLRFWNPWXRZGZ-UHFFFAOYSA-N
XLogP6.10
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
(2S)-2-(methylamino)-5-oxo-5-(pentylamino)pentanoic acid
CID 90209237
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-hexyl-6-methylheptanamide
CID 141197249
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894

Frequently Asked Questions

What is the IUPAC name of 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid?
The IUPAC name of 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid (CID 174209801) is 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid is CCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)NCCCCC(NC)C(=O)O.
What is the InChIKey of 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid?
The InChIKey is WPLRFWNPWXRZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-27(33)31-24-19-15-17-23-28(34)32-25-20-18-21-26(30-2)29(35)36/h26,30H,3-25H2,1-2H3,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid?
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid has a molecular weight of 511.79 g/mol, XLogP of 6.10, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 174209801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).