[(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate

C42H83NO4 — CID 59040598

IUPAC[(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@@H](CO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-4-7-10-13-16-18-20-22-25-28-31-34-41(45)43-39(33-30-27-24-15-12-9-6-3)36-37-40(38-44)47-42(46)35-32-29-26-23-21-19-17-14-11-8-5-2/h39-40,44H,4-38H2,1-3H3,(H,43,45)/t39?,40-/m0/s1
InChIKeyWVGUKBMIDFAXRO-YFCYKHDGSA-N
MW666.13 g/mol
LogP12.70
Rot. Bonds38

About [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate

[(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate (PubChem CID 59040598) has the molecular formula C42H83NO4 and a molecular weight of 666.13 g/mol. Its IUPAC name is [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate
PubChem CID59040598
Molecular FormulaC42H83NO4
Molecular Weight666.13 g/mol
Exact Mass665.63
IUPAC Name[(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@@H](CO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-4-7-10-13-16-18-20-22-25-28-31-34-41(45)43-39(33-30-27-24-15-12-9-6-3)36-37-40(38-44)47-42(46)35-32-29-26-23-21-19-17-14-11-8-5-2/h39-40,44H,4-38H2,1-3H3,(H,43,45)/t39?,40-/m0/s1
InChIKeyWVGUKBMIDFAXRO-YFCYKHDGSA-N
XLogP12.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate 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

1-hydroxytetradecan-2-yl octanoate
CID 10546211
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxotetratetracontanamide
CID 57043708
N-[(2R)-1-hydroxyicosan-2-yl]-12-oxotricosanamide
CID 54249823
N-[(2S)-1-hydroxyoctadecan-2-yl]-31-oxohexatetracontanamide
CID 57005666
N-(1-hydroxyicosan-2-yl)-12-oxopentacosanamide
CID 54427121
1-hydroxybutan-2-yl docosanoate
CID 162164384
dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
CID 166163644
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate?
The IUPAC name of [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate (CID 59040598) is [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate.
What is the SMILES notation for [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate?
The canonical SMILES for [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)NC(CCCCCCCCC)CC[C@@H](CO)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate?
The InChIKey is WVGUKBMIDFAXRO-YFCYKHDGSA-N. The full InChI is InChI=1S/C42H83NO4/c1-4-7-10-13-16-18-20-22-25-28-31-34-41(45)43-39(33-30-27-24-15-12-9-6-3)36-37-40(38-44)47-42(46)35-32-29-26-23-21-19-17-14-11-8-5-2/h39-40,44H,4-38H2,1-3H3,(H,43,45)/t39?,40-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate?
[(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate has a molecular weight of 666.13 g/mol, XLogP of 12.70, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-5-(tetradecanoylamino)tetradecan-2-yl] tetradecanoate is sourced from PubChem (CID 59040598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).