ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate

C42H80N2O6S2 — CID 172748078

IUPACethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C42H80N2O6S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)43-37(41(47)49-7-3)35-51-52-36-38(42(48)50-8-4)44-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h37-38H,5-36H2,1-4H3,(H,43,45)(H,44,46)/t37-,38-/m0/s1
InChIKeyJZNVTYUQNIIULA-UWXQCODUSA-N
MW773.24 g/mol
LogP11.43
Rot. Bonds39

About ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate

ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate (PubChem CID 172748078) has the molecular formula C42H80N2O6S2 and a molecular weight of 773.24 g/mol. Its IUPAC name is ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
PubChem CID172748078
Molecular FormulaC42H80N2O6S2
Molecular Weight773.24 g/mol
Exact Mass772.55
IUPAC Nameethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C42H80N2O6S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)43-37(41(47)49-7-3)35-51-52-36-38(42(48)50-8-4)44-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h37-38H,5-36H2,1-4H3,(H,43,45)(H,44,46)/t37-,38-/m0/s1
InChIKeyJZNVTYUQNIIULA-UWXQCODUSA-N
XLogP11.43
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.24
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 87750469
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
[9-[[(2R)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-[[(2R)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788306
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
[9-[[(2R)-1-[3-(dimethylamino)propoxy]-3-[[(2R)-3-[3-(dimethylamino)propoxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788307
methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
CID 531529
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate?
The IUPAC name of ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate (CID 172748078) is ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate.
What is the SMILES notation for ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate?
The canonical SMILES for ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate?
The InChIKey is JZNVTYUQNIIULA-UWXQCODUSA-N. The full InChI is InChI=1S/C42H80N2O6S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(45)43-37(41(47)49-7-3)35-51-52-36-38(42(48)50-8-4)44-40(46)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h37-38H,5-36H2,1-4H3,(H,43,45)(H,44,46)/t37-,38-/m0/s1.
What are the key properties of ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate?
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate has a molecular weight of 773.24 g/mol, XLogP of 11.43, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate is sourced from PubChem (CID 172748078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).