benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate

C41H72N2O4 — CID 148549333

IUPACbenzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C41H72N2O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-29-33-39(44)43-38(35-40(45)47-36-37-31-27-26-28-32-37)41(46)42-34-30-25-23-21-19-16-14-12-10-8-6-4-2/h26-28,31-32,38H,3-25,29-30,33-36H2,1-2H3,(H,42,46)(H,43,44)/t38-/m0/s1
InChIKeySWAPUBPKBASNQX-LHEWISCISA-N
MW657.04 g/mol
LogP10.90
Rot. Bonds33

About benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate

benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate (PubChem CID 148549333) has the molecular formula C41H72N2O4 and a molecular weight of 657.04 g/mol. Its IUPAC name is benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
PubChem CID148549333
Molecular FormulaC41H72N2O4
Molecular Weight657.04 g/mol
Exact Mass656.55
IUPAC Namebenzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCCC
InChIInChI=1S/C41H72N2O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-29-33-39(44)43-38(35-40(45)47-36-37-31-27-26-28-32-37)41(46)42-34-30-25-23-21-19-16-14-12-10-8-6-4-2/h26-28,31-32,38H,3-25,29-30,33-36H2,1-2H3,(H,42,46)(H,43,44)/t38-/m0/s1
InChIKeySWAPUBPKBASNQX-LHEWISCISA-N
XLogP10.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.04
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71070012
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
CID 10919597
[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
CID 10101246
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate?
The IUPAC name of benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate (CID 148549333) is benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate.
What is the SMILES notation for benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate?
The canonical SMILES for benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCCC.
What is the InChIKey of benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate?
The InChIKey is SWAPUBPKBASNQX-LHEWISCISA-N. The full InChI is InChI=1S/C41H72N2O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-29-33-39(44)43-38(35-40(45)47-36-37-31-27-26-28-32-37)41(46)42-34-30-25-23-21-19-16-14-12-10-8-6-4-2/h26-28,31-32,38H,3-25,29-30,33-36H2,1-2H3,(H,42,46)(H,43,44)/t38-/m0/s1.
What are the key properties of benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate?
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate has a molecular weight of 657.04 g/mol, XLogP of 10.90, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate is sourced from PubChem (CID 148549333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).