[(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate

C37H43N5O6SSi — CID 88631970

About [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate

[(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate (PubChem CID 88631970) has the molecular formula C37H43N5O6SSi and a molecular weight of 713.93 g/mol. Its IUPAC name is [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate.

Molecular Properties

• Compound Name: [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate
• PubChem CID: 88631970
• Molecular Formula: C37H43N5O6SSi
• Molecular Weight: 713.93 g/mol
• Exact Mass: 713.27
• IUPAC Name: [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate
• SMILES: CO/N=C(\C(=O)N[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]1COC(=O)OC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C37H43N5O6SSi/c1-36(2,3)50(6,7)42-29(23-48-35(45)46-4)31(33(42)44)39-32(43)30(41-47-5)28-24-49-34(38-28)40-37(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,24,29,31H,23H2,1-7H3,(H,38,40)(H,39,43)/b41-30-/t29-,31+/m0/s1
• InChIKey: LLQHXQOBULNMSB-WYSPEIPKSA-N
• XLogP: 6.38
• TPSA: 131.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate?

The IUPAC name of [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate (CID 88631970) is [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate.

What is the SMILES notation for [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate?

The canonical SMILES for [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate is CO/N=C(\C(=O)N[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]1COC(=O)OC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate?

The InChIKey is LLQHXQOBULNMSB-WYSPEIPKSA-N. The full InChI is InChI=1S/C37H43N5O6SSi/c1-36(2,3)50(6,7)42-29(23-48-35(45)46-4)31(33(42)44)39-32(43)30(41-47-5)28-24-49-34(38-28)40-37(25-17-11-8-12-18-25,26-19-13-9-14-20-26)27-21-15-10-16-22-27/h8-22,24,29,31H,23H2,1-7H3,(H,38,40)(H,39,43)/b41-30-/t29-,31+/m0/s1.

What are the key properties of [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate?

[(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate has a molecular weight of 713.93 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-2-yl]methyl methyl carbonate is sourced from PubChem (CID 88631970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).