[(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

C50H91N5O11S — CID 121472380

About [(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

[(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 (PubChem CID 121472380) has the molecular formula C50H91N5O11S and a molecular weight of 970.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 121472380
• Molecular Formula: C50H91N5O11S
• Molecular Weight: 970.37 g/mol
• Exact Mass: 969.64
• IUPAC Name: [(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
• SMILES: CCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)Nc1cn([C@@H]2OC(CO)C(O)C(O)C2O)nn1
• InChI: InChI=1S/C50H91N5O11S/c1-4-7-10-13-16-19-22-25-28-31-43(57)51-40(49(63)52-42-34-55(54-53-42)50-48(62)47(61)46(60)41(35-56)66-50)38-67-37-39(65-45(59)33-30-27-24-21-18-15-12-9-6-3)36-64-44(58)32-29-26-23-20-17-14-11-8-5-2/h34,39-41,46-48,50,56,60-62H,4-33,35-38H2,1-3H3,(H,51,57)(H,52,63)/t39-,40-,41?,46?,47?,48?,50-/m1/s1
• InChIKey: TYLHJVOZNFBGJI-CCAPJPHOSA-N
• XLogP: 8.62
• TPSA: 231.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	970.37
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)Nc1cn([C@@H]2OC(CO)C(O)C(O)C2O)nn1.

What is the InChIKey of [(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?

The InChIKey is TYLHJVOZNFBGJI-CCAPJPHOSA-N. The full InChI is InChI=1S/C50H91N5O11S/c1-4-7-10-13-16-19-22-25-28-31-43(57)51-40(49(63)52-42-34-55(54-53-42)50-48(62)47(61)46(60)41(35-56)66-50)38-67-37-39(65-45(59)33-30-27-24-21-18-15-12-9-6-3)36-64-44(58)32-29-26-23-20-17-14-11-8-5-2/h34,39-41,46-48,50,56,60-62H,4-33,35-38H2,1-3H3,(H,51,57)(H,52,63)/t39-,40-,41?,46?,47?,48?,50-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 970.37 g/mol, XLogP of 8.62, 42 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 121472380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).