2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

C30H28N2O6S2 — CID 131710156

About 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (PubChem CID 131710156) has the molecular formula C30H28N2O6S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
• PubChem CID: 131710156
• Molecular Formula: C30H28N2O6S2
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.14
• IUPAC Name: 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
• SMILES: CCCOC(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1
• InChI: InChI=1S/C30H28N2O6S2/c1-2-15-37-29(35)22-18-40-28-24(31-23(33)17-21-14-9-16-39-21)27(34)32(28)25(22)30(36)38-26(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-14,16,24,26,28H,2,15,17-18H2,1H3,(H,31,33)/t24?,28-/m1/s1
• InChIKey: ZLZVBFUUHZFOTD-ITCMONMYSA-N
• XLogP: 4.23
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?

The IUPAC name of 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (CID 131710156) is 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.

What is the SMILES notation for 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?

The canonical SMILES for 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is CCCOC(=O)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1.

What is the InChIKey of 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?

The InChIKey is ZLZVBFUUHZFOTD-ITCMONMYSA-N. The full InChI is InChI=1S/C30H28N2O6S2/c1-2-15-37-29(35)22-18-40-28-24(31-23(33)17-21-14-9-16-39-21)27(34)32(28)25(22)30(36)38-26(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-14,16,24,26,28H,2,15,17-18H2,1H3,(H,31,33)/t24?,28-/m1/s1.

What are the key properties of 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?

2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate has a molecular weight of 576.70 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 131710156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).