benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C31H28N4O4S — CID 14313100

About benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14313100) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14313100
• Molecular Formula: C31H28N4O4S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.18
• IUPAC Name: benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C3CCN=N3)CS[C@H]12
• InChI: InChI=1S/C31H28N4O4S/c36-25(18-20-10-4-1-5-11-20)33-26-29(37)35-27(23(19-40-30(26)35)24-16-17-32-34-24)31(38)39-28(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,24,26,28,30H,16-19H2,(H,33,36)/t24?,26-,30-/m1/s1
• InChIKey: ODCLGKROQCUKSG-JVIIYPEASA-N
• XLogP: 4.44
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14313100) is benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-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 (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C3CCN=N3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ODCLGKROQCUKSG-JVIIYPEASA-N. The full InChI is InChI=1S/C31H28N4O4S/c36-25(18-20-10-4-1-5-11-20)33-26-29(37)35-27(23(19-40-30(26)35)24-16-17-32-34-24)31(38)39-28(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,24,26,28,30H,16-19H2,(H,33,36)/t24?,26-,30-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 552.66 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14313100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).