benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C34H35N2O7PS2 — CID 134881191

About benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 134881191) has the molecular formula C34H35N2O7PS2 and a molecular weight of 678.77 g/mol. Its IUPAC name is benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 134881191
• Molecular Formula: C34H35N2O7PS2
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.16
• IUPAC Name: benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CCOP(=O)(C=C=C(C)C1=CSC2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1)OCC
• InChI: InChI=1S/C34H35N2O7PS2/c1-4-41-44(40,42-5-2)19-18-23(3)27-22-46-33-29(35-28(37)21-26-17-12-20-45-26)32(38)36(33)30(27)34(39)43-31(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-17,19-20,22,29-31,33H,4-5,21H2,1-3H3,(H,35,37)/t18?,29-,30?,33?/m1/s1
• InChIKey: HROFOUVWLYKPSK-MEMHVNMQSA-N
• XLogP: 6.60
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 134881191) is benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CCOP(=O)(C=C=C(C)C1=CSC2[C@H](NC(=O)Cc3cccs3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1)OCC.

What is the InChIKey of benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is HROFOUVWLYKPSK-MEMHVNMQSA-N. The full InChI is InChI=1S/C34H35N2O7PS2/c1-4-41-44(40,42-5-2)19-18-23(3)27-22-46-33-29(35-28(37)21-26-17-12-20-45-26)32(38)36(33)30(27)34(39)43-31(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-17,19-20,22,29-31,33H,4-5,21H2,1-3H3,(H,35,37)/t18?,29-,30?,33?/m1/s1.

What are the key properties of benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 678.77 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (7R)-3-(4-diethoxyphosphorylbuta-2,3-dien-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 134881191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).