[(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

C34H61N5O10S — CID 121472323

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-decanoyloxypropyl] decanoate

[(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 (PubChem CID 121472323) has the molecular formula C34H61N5O10S and a molecular weight of 731.95 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-decanoyloxypropyl] decanoate.

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-decanoyloxypropyl] decanoate
• PubChem CID: 121472323
• Molecular Formula: C34H61N5O10S
• Molecular Weight: 731.95 g/mol
• Exact Mass: 731.41
• 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-decanoyloxypropyl] decanoate
• SMILES: CCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)Nc1cn(CC2OC(O)C(O)C(O)C2O)nn1)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C34H61N5O10S/c1-3-5-7-9-11-13-15-17-28(40)47-21-24(48-29(41)18-16-14-12-10-8-6-4-2)22-50-23-25(35)33(45)36-27-20-39(38-37-27)19-26-30(42)31(43)32(44)34(46)49-26/h20,24-26,30-32,34,42-44,46H,3-19,21-23,35H2,1-2H3,(H,36,45)/t24-,25-,26?,30?,31?,32?,34?/m1/s1
• InChIKey: IJQKMTCCYWDADE-VBGPPVFGSA-N
• XLogP: 2.81
• TPSA: 228.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.95
LogP ≤ 5	2.81
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-decanoyloxypropyl] decanoate?

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-decanoyloxypropyl] decanoate (CID 121472323) 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-decanoyloxypropyl] decanoate.

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-decanoyloxypropyl] decanoate?

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-decanoyloxypropyl] decanoate is CCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)Nc1cn(CC2OC(O)C(O)C(O)C2O)nn1)OC(=O)CCCCCCCCC.

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-decanoyloxypropyl] decanoate?

The InChIKey is IJQKMTCCYWDADE-VBGPPVFGSA-N. The full InChI is InChI=1S/C34H61N5O10S/c1-3-5-7-9-11-13-15-17-28(40)47-21-24(48-29(41)18-16-14-12-10-8-6-4-2)22-50-23-25(35)33(45)36-27-20-39(38-37-27)19-26-30(42)31(43)32(44)34(46)49-26/h20,24-26,30-32,34,42-44,46H,3-19,21-23,35H2,1-2H3,(H,36,45)/t24-,25-,26?,30?,31?,32?,34?/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-decanoyloxypropyl] decanoate?

[(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 has a molecular weight of 731.95 g/mol, XLogP of 2.81, 27 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-decanoyloxypropyl] decanoate is sourced from PubChem (CID 121472323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).