[(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate

C38H53FN2O6 — CID 164985729

About [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate

[(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate (PubChem CID 164985729) has the molecular formula C38H53FN2O6 and a molecular weight of 652.85 g/mol. Its IUPAC name is [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate
• PubChem CID: 164985729
• Molecular Formula: C38H53FN2O6
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.39
• IUPAC Name: [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@]1(CF)OC(=O)C[C@@H]1CC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1
• InChI: InChI=1S/C38H53FN2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34(43)45-38(27-39)30(25-35(44)46-38)24-33(42)37(28(2)3)26-32(41-47-37)36-31-20-18-17-19-29(31)22-23-40-36/h17-20,22-23,28,30H,4-16,21,24-27H2,1-3H3/t30-,37+,38+/m0/s1
• InChIKey: GDDLQCRYVCEESF-NETYRYOMSA-N
• XLogP: 8.97
• TPSA: 104.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate?

The IUPAC name of [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate (CID 164985729) is [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate.

What is the SMILES notation for [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate?

The canonical SMILES for [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@]1(CF)OC(=O)C[C@@H]1CC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1.

What is the InChIKey of [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate?

The InChIKey is GDDLQCRYVCEESF-NETYRYOMSA-N. The full InChI is InChI=1S/C38H53FN2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34(43)45-38(27-39)30(25-35(44)46-38)24-33(42)37(28(2)3)26-32(41-47-37)36-31-20-18-17-19-29(31)22-23-40-36/h17-20,22-23,28,30H,4-16,21,24-27H2,1-3H3/t30-,37+,38+/m0/s1.

What are the key properties of [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate?

[(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate has a molecular weight of 652.85 g/mol, XLogP of 8.97, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-(fluoromethyl)-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-5-oxooxolan-2-yl] hexadecanoate is sourced from PubChem (CID 164985729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).