[(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

C40H73N5O10S — CID 121472494

About [(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

[(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 (PubChem CID 121472494) has the molecular formula C40H73N5O10S and a molecular weight of 816.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 121472494
• Molecular Formula: C40H73N5O10S
• Molecular Weight: 816.12 g/mol
• Exact Mass: 815.51
• IUPAC Name: [(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
• SMILES: CCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)Nc1cn(CC2OC(O)C(O)C(O)C2O)nn1)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C40H73N5O10S/c1-3-5-7-9-11-13-15-17-19-21-23-34(46)53-27-30(54-35(47)24-22-20-18-16-14-12-10-8-6-4-2)28-56-29-31(41)39(51)42-33-26-45(44-43-33)25-32-36(48)37(49)38(50)40(52)55-32/h26,30-32,36-38,40,48-50,52H,3-25,27-29,41H2,1-2H3,(H,42,51)/t30-,31-,32?,36?,37?,38?,40?/m1/s1
• InChIKey: MWMQYWVCLRNUEG-UFCYCNJJSA-N
• XLogP: 5.15
• TPSA: 228.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	816.12
LogP ≤ 5	5.15
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-amino-3-oxo-3-[[1-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]triazol-4-yl]amino]propyl]sulfanyl-2-tridecanoyloxypropyl] tridecanoate?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)Nc1cn(CC2OC(O)C(O)C(O)C2O)nn1)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(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?

The InChIKey is MWMQYWVCLRNUEG-UFCYCNJJSA-N. The full InChI is InChI=1S/C40H73N5O10S/c1-3-5-7-9-11-13-15-17-19-21-23-34(46)53-27-30(54-35(47)24-22-20-18-16-14-12-10-8-6-4-2)28-56-29-31(41)39(51)42-33-26-45(44-43-33)25-32-36(48)37(49)38(50)40(52)55-32/h26,30-32,36-38,40,48-50,52H,3-25,27-29,41H2,1-2H3,(H,42,51)/t30-,31-,32?,36?,37?,38?,40?/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 816.12 g/mol, XLogP of 5.15, 33 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 121472494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).