prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H33N3O5Si — CID 58844792

About prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844792) has the molecular formula C28H33N3O5Si and a molecular weight of 519.67 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 58844792
• Molecular Formula: C28H33N3O5Si
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.22
• IUPAC Name: prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(c2ccc(CNC(=O)c3cccnc3)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
• InChI: InChI=1S/C28H33N3O5Si/c1-6-14-35-28(34)25-22(15-23-24(27(33)31(23)25)18(2)36-37(3,4)5)20-11-9-19(10-12-20)16-30-26(32)21-8-7-13-29-17-21/h6-13,17-18,23-24H,1,14-16H2,2-5H3,(H,30,32)/t18-,23-,24-/m1/s1
• InChIKey: GNLISUAKNITUPY-DQMJNTIXSA-N
• XLogP: 3.92
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844792) is prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2ccc(CNC(=O)c3cccnc3)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is GNLISUAKNITUPY-DQMJNTIXSA-N. The full InChI is InChI=1S/C28H33N3O5Si/c1-6-14-35-28(34)25-22(15-23-24(27(33)31(23)25)18(2)36-37(3,4)5)20-11-9-19(10-12-20)16-30-26(32)21-8-7-13-29-17-21/h6-13,17-18,23-24H,1,14-16H2,2-5H3,(H,30,32)/t18-,23-,24-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 519.67 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-7-oxo-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).