hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate

C38H76N2O3 — CID 139584800

IUPAChexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCCN)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-38(42)36(32-29-30-34-39)40-37(41)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,40,41)
InChIKeyYOVHTGWNFVRJTG-UHFFFAOYSA-N
MW609.04 g/mol
LogP11.11
Rot. Bonds35

About hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate

hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate (PubChem CID 139584800) has the molecular formula C38H76N2O3 and a molecular weight of 609.04 g/mol. Its IUPAC name is hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate.

Molecular Properties

Compound Namehexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
PubChem CID139584800
Molecular FormulaC38H76N2O3
Molecular Weight609.04 g/mol
Exact Mass608.59
IUPAC Namehexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCCN)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-38(42)36(32-29-30-34-39)40-37(41)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,40,41)
InChIKeyYOVHTGWNFVRJTG-UHFFFAOYSA-N
XLogP11.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.04
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl (2S)-6-amino-2-(dodecanoylamino)hexanoate
CID 20606573
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380

Frequently Asked Questions

What is the IUPAC name of hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate?
The IUPAC name of hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate (CID 139584800) is hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate.
What is the SMILES notation for hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate?
The canonical SMILES for hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCCCN)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate?
The InChIKey is YOVHTGWNFVRJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-43-38(42)36(32-29-30-34-39)40-37(41)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35,39H2,1-2H3,(H,40,41).
What are the key properties of hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate?
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate has a molecular weight of 609.04 g/mol, XLogP of 11.11, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate is sourced from PubChem (CID 139584800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).