naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C41H34N2O6S — CID 154476809

About naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154476809) has the molecular formula C41H34N2O6S and a molecular weight of 682.80 g/mol. Its IUPAC name is naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154476809
• Molecular Formula: C41H34N2O6S
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.21
• IUPAC Name: naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccc3ccccc3c2)N2C(=O)C(NC(=O)C(C(=O)OC(c3ccccc3)c3ccccc3)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C41H34N2O6S/c1-26-25-50-39-34(38(45)43(39)35(26)41(47)48-24-27-21-22-28-13-11-12-20-32(28)23-27)42-37(44)33(29-14-5-2-6-15-29)40(46)49-36(30-16-7-3-8-17-30)31-18-9-4-10-19-31/h2-23,33-34,36,39H,24-25H2,1H3,(H,42,44)/t33?,34?,39-/m1/s1
• InChIKey: OTQFIDGXNIJSBL-YNEWLZTQSA-N
• XLogP: 6.67
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154476809) is naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccc3ccccc3c2)N2C(=O)C(NC(=O)C(C(=O)OC(c3ccccc3)c3ccccc3)c3ccccc3)[C@H]2SC1.

What is the InChIKey of naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OTQFIDGXNIJSBL-YNEWLZTQSA-N. The full InChI is InChI=1S/C41H34N2O6S/c1-26-25-50-39-34(38(45)43(39)35(26)41(47)48-24-27-21-22-28-13-11-12-20-32(28)23-27)42-37(44)33(29-14-5-2-6-15-29)40(46)49-36(30-16-7-3-8-17-30)31-18-9-4-10-19-31/h2-23,33-34,36,39H,24-25H2,1H3,(H,42,44)/t33?,34?,39-/m1/s1.

What are the key properties of naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 682.80 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154476809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).