benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C30H29BrCl3N3O7S — CID 173360103

About benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173360103) has the molecular formula C30H29BrCl3N3O7S and a molecular weight of 761.91 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173360103
• Molecular Formula: C30H29BrCl3N3O7S
• Molecular Weight: 761.91 g/mol
• Exact Mass: 759.00
• IUPAC Name: benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NCC(=NOCC(=O)OCC(Cl)(Cl)Cl)C(=O)CBr)C(=O)N2C1
• InChI: InChI=1S/C30H29BrCl3N3O7S/c1-2-29(28(41)44-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20)16-37-26(40)24(27(37)45-18-29)35-14-21(22(38)13-31)36-43-15-23(39)42-17-30(32,33)34/h2-12,24-25,27,35H,1,13-18H2/t24?,27-,29?/m1/s1
• InChIKey: QFFMRGCRPQAOTQ-QRXISGLASA-N
• XLogP: 4.61
• TPSA: 123.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.91
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173360103) is benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NCC(=NOCC(=O)OCC(Cl)(Cl)Cl)C(=O)CBr)C(=O)N2C1.

What is the InChIKey of benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is QFFMRGCRPQAOTQ-QRXISGLASA-N. The full InChI is InChI=1S/C30H29BrCl3N3O7S/c1-2-29(28(41)44-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20)16-37-26(40)24(27(37)45-18-29)35-14-21(22(38)13-31)36-43-15-23(39)42-17-30(32,33)34/h2-12,24-25,27,35H,1,13-18H2/t24?,27-,29?/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 761.91 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173360103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).