[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C54H103NO6S — CID 23561655

IUPAC[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC(C=O)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H103NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(57)55-50(46-56)48-62-49-51(61-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-53(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46,50-51H,4-45,47-49H2,1-3H3,(H,55,57)/t50?,51-/m1/s1
InChIKeyQQKVBGNKZBKSRQ-HUWKAXHXSA-N
MW894.49 g/mol
LogP16.30
Rot. Bonds51

About [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 23561655) has the molecular formula C54H103NO6S and a molecular weight of 894.49 g/mol. Its IUPAC name is [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID23561655
Molecular FormulaC54H103NO6S
Molecular Weight894.49 g/mol
Exact Mass893.75
IUPAC Name[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC(C=O)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H103NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(57)55-50(46-56)48-62-49-51(61-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-53(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46,50-51H,4-45,47-49H2,1-3H3,(H,55,57)/t50?,51-/m1/s1
InChIKeyQQKVBGNKZBKSRQ-HUWKAXHXSA-N
XLogP16.30
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.49
LogP ≤ 516.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
[3-[(2R)-12-(3-aminopropylamino)-2-(hexadecanoylamino)-3-oxododecyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 159148778
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
2,3-di(octadecanoyloxy)propyl octadecanoate;methanamine
CID 174886913
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 23561655) is [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)NC(C=O)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is QQKVBGNKZBKSRQ-HUWKAXHXSA-N. The full InChI is InChI=1S/C54H103NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(57)55-50(46-56)48-62-49-51(61-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-53(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46,50-51H,4-45,47-49H2,1-3H3,(H,55,57)/t50?,51-/m1/s1.
What are the key properties of [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 894.49 g/mol, XLogP of 16.30, 51 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 23561655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).