benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C36H37N3O7S — CID 57160631

About benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 57160631) has the molecular formula C36H37N3O7S and a molecular weight of 655.77 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 57160631
• Molecular Formula: C36H37N3O7S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.24
• IUPAC Name: benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: CC(=O)C=C1CS[C@H]2[C@H](NC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H37N3O7S/c1-22(40)20-26-21-47-33-28(37-31(41)27(23-14-8-5-9-15-23)38-35(44)46-36(2,3)4)32(42)39(33)29(26)34(43)45-30(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20,27-30,33H,21H2,1-4H3,(H,37,41)(H,38,44)/t27?,28-,29?,33+/m1/s1
• InChIKey: NHNKAVMRKFKDCJ-LVZGOTDRSA-N
• XLogP: 4.87
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 57160631) is benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is CC(=O)C=C1CS[C@H]2[C@H](NC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is NHNKAVMRKFKDCJ-LVZGOTDRSA-N. The full InChI is InChI=1S/C36H37N3O7S/c1-22(40)20-26-21-47-33-28(37-31(41)27(23-14-8-5-9-15-23)38-35(44)46-36(2,3)4)32(42)39(33)29(26)34(43)45-30(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-20,27-30,33H,21H2,1-4H3,(H,37,41)(H,38,44)/t27?,28-,29?,33+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 655.77 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-3-(2-oxopropylidene)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 57160631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).