pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate

C36H52FN3O5 — CID 155716563

About pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate

pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate (PubChem CID 155716563) has the molecular formula C36H52FN3O5 and a molecular weight of 625.83 g/mol. Its IUPAC name is pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate.

Molecular Properties

• Compound Name: pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
• PubChem CID: 155716563
• Molecular Formula: C36H52FN3O5
• Molecular Weight: 625.83 g/mol
• Exact Mass: 625.39
• IUPAC Name: pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
• SMILES: CCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF
• InChI: InChI=1S/C36H52FN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23-44-33(42)24-30(32(41)26-37)39-35(43)36(27(2)3)25-31(40-45-36)34-29-20-17-16-19-28(29)21-22-38-34/h16-17,19-22,27,30H,4-15,18,23-26H2,1-3H3,(H,39,43)/t30-,36+/m0/s1
• InChIKey: YLINNGJRGLGAHO-RYWJPUDZSA-N
• XLogP: 7.80
• TPSA: 106.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.83
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
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 pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate?

The IUPAC name of pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate (CID 155716563) is pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate.

What is the SMILES notation for pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate?

The canonical SMILES for pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate is CCCCCCCCCCCCCCCOC(=O)C[C@H](NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF.

What is the InChIKey of pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate?

The InChIKey is YLINNGJRGLGAHO-RYWJPUDZSA-N. The full InChI is InChI=1S/C36H52FN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23-44-33(42)24-30(32(41)26-37)39-35(43)36(27(2)3)25-31(40-45-36)34-29-20-17-16-19-28(29)21-22-38-34/h16-17,19-22,27,30H,4-15,18,23-26H2,1-3H3,(H,39,43)/t30-,36+/m0/s1.

What are the key properties of pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate?

pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate has a molecular weight of 625.83 g/mol, XLogP of 7.80, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate is sourced from PubChem (CID 155716563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).