tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C39H41N5O5S2 — CID 54062101

About tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54062101) has the molecular formula C39H41N5O5S2 and a molecular weight of 723.92 g/mol. Its IUPAC name is tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54062101
• Molecular Formula: C39H41N5O5S2
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.25
• IUPAC Name: tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(C(C)C)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C39H41N5O5S2/c1-24(2)33-32(36(47)49-38(3,4)5)44-29(23-50-33)31(35(44)46)41-34(45)30(43-48-6)28-22-51-37(40-28)42-39(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-22,24,29,31H,23H2,1-6H3,(H,40,42)(H,41,45)
• InChIKey: MAKZOUFGEHZATC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 122.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54062101) is tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(C(C)C)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MAKZOUFGEHZATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O5S2/c1-24(2)33-32(36(47)49-38(3,4)5)44-29(23-50-33)31(35(44)46)41-34(45)30(43-48-6)28-22-51-37(40-28)42-39(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-22,24,29,31H,23H2,1-6H3,(H,40,42)(H,41,45).

What are the key properties of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 723.92 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-3-propan-2-yl-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54062101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).