[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate

C42H72N2O6 — CID 10101246

IUPAC[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C42H72N2O6/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-41(47)49-36-38(42(48)50-35-37-30-26-25-27-31-37)44-40(46)34-43-39(45)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,38H,3-24,28-29,32-36H2,1-2H3,(H,43,45)(H,44,46)/t38-/m0/s1
InChIKeyLACTUOLELFMBLS-LHEWISCISA-N
MW701.05 g/mol
LogP10.06
Rot. Bonds34

About [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate

[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate (PubChem CID 10101246) has the molecular formula C42H72N2O6 and a molecular weight of 701.05 g/mol. Its IUPAC name is [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
PubChem CID10101246
Molecular FormulaC42H72N2O6
Molecular Weight701.05 g/mol
Exact Mass700.54
IUPAC Name[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C42H72N2O6/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-41(47)49-36-38(42(48)50-35-37-30-26-25-27-31-37)44-40(46)34-43-39(45)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,38H,3-24,28-29,32-36H2,1-2H3,(H,43,45)(H,44,46)/t38-/m0/s1
InChIKeyLACTUOLELFMBLS-LHEWISCISA-N
XLogP10.06
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.05
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate 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

benzyl heptadecanoate
CID 522569
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate
CID 139769195
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
N-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]dodecanamide
CID 25172177
[(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 154640240
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(2R)-3-hexanoyloxy-2-(tetradecanoylamino)propanoic acid
CID 10093181

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate?
The IUPAC name of [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate (CID 10101246) is [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate.
What is the SMILES notation for [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate?
The canonical SMILES for [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate?
The InChIKey is LACTUOLELFMBLS-LHEWISCISA-N. The full InChI is InChI=1S/C42H72N2O6/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-41(47)49-36-38(42(48)50-35-37-30-26-25-27-31-37)44-40(46)34-43-39(45)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,38H,3-24,28-29,32-36H2,1-2H3,(H,43,45)(H,44,46)/t38-/m0/s1.
What are the key properties of [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate?
[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate has a molecular weight of 701.05 g/mol, XLogP of 10.06, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate is sourced from PubChem (CID 10101246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).