prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H40N4O5Si — CID 10697201

About prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10697201) has the molecular formula C26H40N4O5Si and a molecular weight of 516.72 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10697201
• Molecular Formula: C26H40N4O5Si
• Molecular Weight: 516.72 g/mol
• Exact Mass: 516.28
• IUPAC Name: prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(c2cc(C)n(CCNC(C)=O)n2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
• InChI: InChI=1S/C26H40N4O5Si/c1-10-13-34-25(33)23-19(20-14-16(2)29(28-20)12-11-27-18(4)31)15-21-22(24(32)30(21)23)17(3)35-36(8,9)26(5,6)7/h10,14,17,21-22H,1,11-13,15H2,2-9H3,(H,27,31)/t17-,21-,22-/m1/s1
• InChIKey: FICRXJFXQYCKOE-ZPMCFJSWSA-N
• XLogP: 3.41
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.72
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10697201) is prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(c2cc(C)n(CCNC(C)=O)n2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is FICRXJFXQYCKOE-ZPMCFJSWSA-N. The full InChI is InChI=1S/C26H40N4O5Si/c1-10-13-34-25(33)23-19(20-14-16(2)29(28-20)12-11-27-18(4)31)15-21-22(24(32)30(21)23)17(3)35-36(8,9)26(5,6)7/h10,14,17,21-22H,1,11-13,15H2,2-9H3,(H,27,31)/t17-,21-,22-/m1/s1.

What are the key properties of prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 516.72 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6S)-3-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10697201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).