[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate

C32H31N3O7S2 — CID 10100578

About [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate

[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate (PubChem CID 10100578) has the molecular formula C32H31N3O7S2 and a molecular weight of 633.75 g/mol. Its IUPAC name is [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate
• PubChem CID: 10100578
• Molecular Formula: C32H31N3O7S2
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.16
• IUPAC Name: [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate
• SMILES: O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(=O)N3CCOCC3)CS[C@H]12
• InChI: InChI=1S/C32H31N3O7S2/c36-25(18-24-12-7-17-43-24)33-26-29(37)35-27(23(20-44-30(26)35)19-41-32(39)34-13-15-40-16-14-34)31(38)42-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-12,17,26,28,30H,13-16,18-20H2,(H,33,36)/t26-,30-/m1/s1
• InChIKey: SOKPLXVMQBJNDF-PDDLMNHVSA-N
• XLogP: 3.75
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate?

The IUPAC name of [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate (CID 10100578) is [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate.

What is the SMILES notation for [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate?

The canonical SMILES for [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate is O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(=O)N3CCOCC3)CS[C@H]12.

What is the InChIKey of [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate?

The InChIKey is SOKPLXVMQBJNDF-PDDLMNHVSA-N. The full InChI is InChI=1S/C32H31N3O7S2/c36-25(18-24-12-7-17-43-24)33-26-29(37)35-27(23(20-44-30(26)35)19-41-32(39)34-13-15-40-16-14-34)31(38)42-28(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-12,17,26,28,30H,13-16,18-20H2,(H,33,36)/t26-,30-/m1/s1.

What are the key properties of [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate?

[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate has a molecular weight of 633.75 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 10100578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).