benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H35N5O8S — CID 154478183

About benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154478183) has the molecular formula C34H35N5O8S and a molecular weight of 673.75 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154478183
• Molecular Formula: C34H35N5O8S
• Molecular Weight: 673.75 g/mol
• Exact Mass: 673.22
• IUPAC Name: benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(=O)N3CCN(C)CC3)CS[C@H]12)c1ccco1
• InChI: InChI=1S/C34H35N5O8S/c1-37-15-17-38(18-16-37)34(43)46-20-24-21-48-32-27(35-30(40)26(36-44-2)25-14-9-19-45-25)31(41)39(32)28(24)33(42)47-29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-14,19,27,29,32H,15-18,20-21H2,1-2H3,(H,35,40)/t27?,32-/m1/s1
• InChIKey: JSLOLIJGQDIKCX-ZGKSLXBNSA-N
• XLogP: 3.00
• TPSA: 143.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.75
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154478183) is benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(=O)N3CCN(C)CC3)CS[C@H]12)c1ccco1.

What is the InChIKey of benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JSLOLIJGQDIKCX-ZGKSLXBNSA-N. The full InChI is InChI=1S/C34H35N5O8S/c1-37-15-17-38(18-16-37)34(43)46-20-24-21-48-32-27(35-30(40)26(36-44-2)25-14-9-19-45-25)31(41)39(32)28(24)33(42)47-29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-14,19,27,29,32H,15-18,20-21H2,1-2H3,(H,35,40)/t27?,32-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 673.75 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154478183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).