tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C55H53ClN5O5PS2 — CID 173326146

About tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 173326146) has the molecular formula C55H53ClN5O5PS2 and a molecular weight of 994.62 g/mol. Its IUPAC name is tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• PubChem CID: 173326146
• Molecular Formula: C55H53ClN5O5PS2
• Molecular Weight: 994.62 g/mol
• Exact Mass: 993.29
• IUPAC Name: tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(P(C)(c3ccccc3)(c3ccccc3)c3ccccc3)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.Cl
• InChI: InChI=1S/C55H52N5O5PS2.ClH/c1-54(2,3)65-51(63)48-52(66(5,41-30-18-9-19-31-41,42-32-20-10-21-33-42)43-34-22-11-23-35-43)67-37-45-47(50(62)60(45)48)57-49(61)46(59-64-4)44-36-68-53(56-44)58-55(38-24-12-6-13-25-38,39-26-14-7-15-27-39)40-28-16-8-17-29-40;/h6-36,45,47H,37H2,1-5H3,(H,56,58)(H,57,61);1H
• InChIKey: FVFDAOSEQMXPKF-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 122.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.62
LogP ≤ 5	9.43
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': 'phosphor', '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]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The IUPAC name of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 173326146) is tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

What is the SMILES notation for tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The canonical SMILES for tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)=C(P(C)(c3ccccc3)(c3ccccc3)c3ccccc3)SCC12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.Cl.

What is the InChIKey of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

The InChIKey is FVFDAOSEQMXPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N5O5PS2.ClH/c1-54(2,3)65-51(63)48-52(66(5,41-30-18-9-19-31-41,42-32-20-10-21-33-42)43-34-22-11-23-35-43)67-37-45-47(50(62)60(45)48)57-49(61)46(59-64-4)44-36-68-53(56-44)58-55(38-24-12-6-13-25-38,39-26-14-7-15-27-39)40-28-16-8-17-29-40;/h6-36,45,47H,37H2,1-5H3,(H,56,58)(H,57,61);1H.

What are the key properties of tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?

tert-butyl 7-[[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 994.62 g/mol, XLogP of 9.43, 14 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]-3-[methyl(triphenyl)-λ5-phosphanyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 173326146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).