[(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate

C68H127N5O11S — CID 140870367

IUPAC[(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)C(=O)Nc1cn([C@@H]2OC(CO)C(O)C(O)C2O)nn1
InChIInChI=1S/C68H127N5O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(75)69-58(67(81)70-60-52-73(72-71-60)68-66(80)65(79)64(78)59(53-74)84-68)56-85-55-57(83-63(77)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-82-62(76)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52,57-59,64-66,68,74,78-80H,4-51,53-56H2,1-3H3,(H,69,75)(H,70,81)/t57-,58-,59?,64?,65?,66?,68-/m1/s1
InChIKeyAMADWUAGHDAMFT-UAINQTNFSA-N
MW1222.85 g/mol
LogP15.65
Rot. Bonds60

About [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 140870367) has the molecular formula C68H127N5O11S and a molecular weight of 1222.85 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
PubChem CID140870367
Molecular FormulaC68H127N5O11S
Molecular Weight1222.85 g/mol
Exact Mass1221.93
IUPAC Name[(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)C(=O)Nc1cn([C@@H]2OC(CO)C(O)C(O)C2O)nn1
InChIInChI=1S/C68H127N5O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(75)69-58(67(81)70-60-52-73(72-71-60)68-66(80)65(79)64(78)59(53-74)84-68)56-85-55-57(83-63(77)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-82-62(76)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52,57-59,64-66,68,74,78-80H,4-51,53-56H2,1-3H3,(H,69,75)(H,70,81)/t57-,58-,59?,64?,65?,66?,68-/m1/s1
InChIKeyAMADWUAGHDAMFT-UAINQTNFSA-N
XLogP15.65
TPSA231.66 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds60
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001222.85
LogP ≤ 515.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-[(2S)-2-(dodecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 121472380
[(2R)-3-[(2S)-3-[[1-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate
CID 121472411
[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
CID 140870403
[(2R)-3-[(2S)-2-amino-3-[[1-[(2S,3S,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]amino]-3-oxopropyl]sulfanyl-2-nonanoyloxypropyl] nonanoate
CID 140870341
[(2R)-3-[(2S)-2-(heptadecanoylamino)-3-oxo-3-[[1-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-heptadecanoyloxypropyl] heptadecanoate
CID 121472366
[(2R)-3-[(2S)-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]-2-(tridecanoylamino)propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate
CID 121472444
[(2R)-3-[(2S)-3-[[1-[(2R)-2,3-dihydroxypropyl]triazol-4-yl]amino]-2-(hexanoylamino)-3-oxopropyl]sulfanyl-2-hexanoyloxypropyl] hexanoate
CID 121472526
[(2R)-3-[(2R)-2-amino-3-oxo-3-[[1-[(2R,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate
CID 140870378
[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]propyl]sulfanyl-2-decanoyloxypropyl] decanoate
CID 121472323
[(2R)-3-[(2S)-2-amino-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate
CID 121472494
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate (CID 140870367) is [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)C(=O)Nc1cn([C@@H]2OC(CO)C(O)C(O)C2O)nn1.
What is the InChIKey of [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is AMADWUAGHDAMFT-UAINQTNFSA-N. The full InChI is InChI=1S/C68H127N5O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(75)69-58(67(81)70-60-52-73(72-71-60)68-66(80)65(79)64(78)59(53-74)84-68)56-85-55-57(83-63(77)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-82-62(76)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h52,57-59,64-66,68,74,78-80H,4-51,53-56H2,1-3H3,(H,69,75)(H,70,81)/t57-,58-,59?,64?,65?,66?,68-/m1/s1.
What are the key properties of [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1222.85 g/mol, XLogP of 15.65, 60 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-2-(octadecanoylamino)-3-oxo-3-[[1-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]amino]propyl]sulfanyl-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 140870367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).