benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H31N3O7S — CID 70464515

About benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70464515) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70464515
• Molecular Formula: C28H31N3O7S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.19
• IUPAC Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N(N)C(=O)OC(C)(C)C)[C@H]2SC1
• InChI: InChI=1S/C28H31N3O7S/c1-17(32)36-15-20-16-39-25-22(31(29)27(35)38-28(2,3)4)24(33)30(25)21(20)26(34)37-23(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,22-23,25H,15-16,29H2,1-4H3/t22-,25-/m1/s1
• InChIKey: LEKCMENGTKMYSA-RCZVLFRGSA-N
• XLogP: 3.53
• TPSA: 128.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70464515) is benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](N(N)C(=O)OC(C)(C)C)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LEKCMENGTKMYSA-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-17(32)36-15-20-16-39-25-22(31(29)27(35)38-28(2,3)4)24(33)30(25)21(20)26(34)37-23(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,22-23,25H,15-16,29H2,1-4H3/t22-,25-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70464515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).