prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate

C26H41ClN4O6Si — CID 10626854

About prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate

prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate (PubChem CID 10626854) has the molecular formula C26H41ClN4O6Si and a molecular weight of 569.18 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate
• PubChem CID: 10626854
• Molecular Formula: C26H41ClN4O6Si
• Molecular Weight: 569.18 g/mol
• Exact Mass: 568.25
• IUPAC Name: prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate
• SMILES: C=CCOC(=O)C(Cl)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1cc(C)n(CCNC(C)=O)n1
• InChI: InChI=1S/C26H41ClN4O6Si/c1-10-13-36-25(35)23(27)31-20(22(24(31)34)17(3)37-38(8,9)26(5,6)7)15-21(33)19-14-16(2)30(29-19)12-11-28-18(4)32/h10,14,17,20,22-23H,1,11-13,15H2,2-9H3,(H,28,32)/t17-,20-,22-,23?/m1/s1
• InChIKey: IASLEZOVEIJZGZ-XZXVWMQDSA-N
• XLogP: 3.43
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.18
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate?

The IUPAC name of prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate (CID 10626854) is prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate.

What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate?

The canonical SMILES for prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate is C=CCOC(=O)C(Cl)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1cc(C)n(CCNC(C)=O)n1.

What is the InChIKey of prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate?

The InChIKey is IASLEZOVEIJZGZ-XZXVWMQDSA-N. The full InChI is InChI=1S/C26H41ClN4O6Si/c1-10-13-36-25(35)23(27)31-20(22(24(31)34)17(3)37-38(8,9)26(5,6)7)15-21(33)19-14-16(2)30(29-19)12-11-28-18(4)32/h10,14,17,20,22-23H,1,11-13,15H2,2-9H3,(H,28,32)/t17-,20-,22-,23?/m1/s1.

What are the key properties of prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate?

prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate has a molecular weight of 569.18 g/mol, XLogP of 3.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3S)-2-[2-[1-(2-acetamidoethyl)-5-methylpyrazol-3-yl]-2-oxoethyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-2-chloroacetate is sourced from PubChem (CID 10626854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).