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

C32H28N4O4S — CID 67834619

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

benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67834619) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67834619
• Molecular Formula: C32H28N4O4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.18
• IUPAC Name: benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1ccnc1C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C32H28N4O4S/c1-35-18-17-33-29(35)24-20-41-31-26(34-25(37)19-21-11-5-2-6-12-21)30(38)36(31)27(24)32(39)40-28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,26,28,31H,19-20H2,1H3,(H,34,37)/t26?,31-/m0/s1
• InChIKey: KDFPTXOALCRZLU-VXPBITRUSA-N
• XLogP: 4.11
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67834619) is benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1ccnc1C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3ccccc3)[C@@H]2SC1.

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

The InChIKey is KDFPTXOALCRZLU-VXPBITRUSA-N. The full InChI is InChI=1S/C32H28N4O4S/c1-35-18-17-33-29(35)24-20-41-31-26(34-25(37)19-21-11-5-2-6-12-21)30(38)36(31)27(24)32(39)40-28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,26,28,31H,19-20H2,1H3,(H,34,37)/t26?,31-/m0/s1.

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

benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 564.67 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67834619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).