[(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate

C57H76N2O7 — CID 24763484

About [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate

[(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate (PubChem CID 24763484) has the molecular formula C57H76N2O7 and a molecular weight of 901.24 g/mol. Its IUPAC name is [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate
• PubChem CID: 24763484
• Molecular Formula: C57H76N2O7
• Molecular Weight: 901.24 g/mol
• Exact Mass: 900.57
• IUPAC Name: [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate
• SMILES: C[C@@H](NC(=O)c1ccccc1)[C@@H](CCCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](C)NC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C57H76N2O7/c1-45(58-54(61)47-33-21-17-22-34-47)52(65-56(63)49-37-25-19-26-38-49)43-31-15-10-8-6-4-3-5-7-9-13-29-41-51(60)42-30-14-11-12-16-32-44-53(66-57(64)50-39-27-20-28-40-50)46(2)59-55(62)48-35-23-18-24-36-48/h17-28,33-40,45-46,52-53H,3-16,29-32,41-44H2,1-2H3,(H,58,61)(H,59,62)/t45-,46-,52-,53-/m1/s1
• InChIKey: OLGDNMATLBHQPR-GYIJFHLLSA-N
• XLogP: 13.23
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.24
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate?

The IUPAC name of [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate (CID 24763484) is [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate is C[C@@H](NC(=O)c1ccccc1)[C@@H](CCCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H](OC(=O)c1ccccc1)[C@@H](C)NC(=O)c1ccccc1)OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate?

The InChIKey is OLGDNMATLBHQPR-GYIJFHLLSA-N. The full InChI is InChI=1S/C57H76N2O7/c1-45(58-54(61)47-33-21-17-22-34-47)52(65-56(63)49-37-25-19-26-38-49)43-31-15-10-8-6-4-3-5-7-9-13-29-41-51(60)42-30-14-11-12-16-32-44-53(66-57(64)50-39-27-20-28-40-50)46(2)59-55(62)48-35-23-18-24-36-48/h17-28,33-40,45-46,52-53H,3-16,29-32,41-44H2,1-2H3,(H,58,61)(H,59,62)/t45-,46-,52-,53-/m1/s1.

What are the key properties of [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate?

[(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate has a molecular weight of 901.24 g/mol, XLogP of 13.23, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,27R,28R)-2,28-dibenzamido-27-benzoyloxy-18-oxononacosan-3-yl] benzoate is sourced from PubChem (CID 24763484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).