benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C30H28N2O6S — CID 139625091

About benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 139625091) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 139625091
• Molecular Formula: C30H28N2O6S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.17
• IUPAC Name: benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CC(=O)OC1CC(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S1
• InChI: InChI=1S/C30H28N2O6S/c1-19(33)37-25-18-23(30(36)38-27(21-13-7-3-8-14-21)22-15-9-4-10-16-22)32-28(35)26(29(32)39-25)31-24(34)17-20-11-5-2-6-12-20/h2-16,23,25-27,29H,17-18H2,1H3,(H,31,34)/t23?,25?,26-,29-/m1/s1
• InChIKey: YXXYFAPCODIKEH-CHGULSTCSA-N
• XLogP: 3.61
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 139625091) is benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(=O)OC1CC(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2S1.

What is the InChIKey of benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is YXXYFAPCODIKEH-CHGULSTCSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-19(33)37-25-18-23(30(36)38-27(21-13-7-3-8-14-21)22-15-9-4-10-16-22)32-28(35)26(29(32)39-25)31-24(34)17-20-11-5-2-6-12-20/h2-16,23,25-27,29H,17-18H2,1H3,(H,31,34)/t23?,25?,26-,29-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 544.63 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 139625091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).