[(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C47H81NO7S — CID 154640240

About [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 154640240) has the molecular formula C47H81NO7S and a molecular weight of 804.23 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 154640240
• Molecular Formula: C47H81NO7S
• Molecular Weight: 804.23 g/mol
• Exact Mass: 803.57
• IUPAC Name: [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(C)=O)C(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H81NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-35-45(50)53-38-43(55-46(51)36-32-27-25-23-21-19-17-15-13-11-9-7-5-2)39-56-40-44(48-41(3)49)47(52)54-37-42-33-29-28-30-34-42/h28-30,33-34,43-44H,4-27,31-32,35-40H2,1-3H3,(H,48,49)/t43-,44+/m1/s1
• InChIKey: ZHTDWPXGLSMDSJ-GWRSVMHXSA-N
• XLogP: 12.39
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.23
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 154640240) is [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(C)=O)C(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is ZHTDWPXGLSMDSJ-GWRSVMHXSA-N. The full InChI is InChI=1S/C47H81NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-31-35-45(50)53-38-43(55-46(51)36-32-27-25-23-21-19-17-15-13-11-9-7-5-2)39-56-40-44(48-41(3)49)47(52)54-37-42-33-29-28-30-34-42/h28-30,33-34,43-44H,4-27,31-32,35-40H2,1-3H3,(H,48,49)/t43-,44+/m1/s1.

What are the key properties of [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 804.23 g/mol, XLogP of 12.39, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 154640240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).