benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C30H28N2O4S2 — CID 70636341

About benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 70636341) has the molecular formula C30H28N2O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 70636341
• Molecular Formula: C30H28N2O4S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.15
• IUPAC Name: benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CSCC1=CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H28N2O4S2/c1-37-18-23-19-38-29-25(31-24(33)17-20-11-5-2-6-12-20)28(34)32(29)26(23)30(35)36-27(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,25-27,29H,17-18H2,1H3,(H,31,33)/t25-,26-,29+/m1/s1
• InChIKey: MYUKPFGECAWISK-GEBXHLAXSA-N
• XLogP: 4.58
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 70636341) is benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CSCC1=CS[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.

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

The InChIKey is MYUKPFGECAWISK-GEBXHLAXSA-N. The full InChI is InChI=1S/C30H28N2O4S2/c1-37-18-23-19-38-29-25(31-24(33)17-20-11-5-2-6-12-20)28(34)32(29)26(23)30(35)36-27(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,25-27,29H,17-18H2,1H3,(H,31,33)/t25-,26-,29+/m1/s1.

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

benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 70636341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).