prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate

C30H36N4O7SSi — CID 91426592

About prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate

prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate (PubChem CID 91426592) has the molecular formula C30H36N4O7SSi and a molecular weight of 624.79 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate
• PubChem CID: 91426592
• Molecular Formula: C30H36N4O7SSi
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.21
• IUPAC Name: prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate
• SMILES: C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1
• InChI: InChI=1S/C30H36N4O7SSi/c1-9-13-40-29(39)27(38)34-23(21(26(34)37)18(3)41-43(7,8)30(4,5)6)17(2)24(35)20-15-33-16-32-22(28(33)42-20)25(36)19-11-10-12-31-14-19/h9-12,14-18,21,23H,1,13H2,2-8H3/t17-,18+,21-,23-/m1/s1
• InChIKey: RJVBUBFEHDQGKJ-NNTZPNAXSA-N
• XLogP: 4.33
• TPSA: 137.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate?

The IUPAC name of prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate (CID 91426592) is prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate.

What is the SMILES notation for prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate?

The canonical SMILES for prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(=O)c3cccnc3)c2s1.

What is the InChIKey of prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate?

The InChIKey is RJVBUBFEHDQGKJ-NNTZPNAXSA-N. The full InChI is InChI=1S/C30H36N4O7SSi/c1-9-13-40-29(39)27(38)34-23(21(26(34)37)18(3)41-43(7,8)30(4,5)6)17(2)24(35)20-15-33-16-32-22(28(33)42-20)25(36)19-11-10-12-31-14-19/h9-12,14-18,21,23H,1,13H2,2-8H3/t17-,18+,21-,23-/m1/s1.

What are the key properties of prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate?

prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate has a molecular weight of 624.79 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 91426592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).