benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C39H44N4O8S — CID 67722346

About benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 67722346) has the molecular formula C39H44N4O8S and a molecular weight of 728.87 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 67722346
• Molecular Formula: C39H44N4O8S
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.29
• IUPAC Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: C=CCOC(=O)N1CCC(N2CC/C(=C\C3=CS[C@@H]4[C@H](NC(=O)OC(C)(C)C)C(=O)N4[C@H]3C(=O)OC(c3ccccc3)c3ccccc3)C2=O)CC1
• InChI: InChI=1S/C39H44N4O8S/c1-5-22-49-38(48)41-19-17-29(18-20-41)42-21-16-27(33(42)44)23-28-24-52-35-30(40-37(47)51-39(2,3)4)34(45)43(35)31(28)36(46)50-32(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h5-15,23-24,29-32,35H,1,16-22H2,2-4H3,(H,40,47)/b27-23+/t30-,31-,35-/m1/s1
• InChIKey: PKXBPKQOSOBBQD-BYAMVYLTSA-N
• XLogP: 5.33
• TPSA: 134.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 67722346) is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is C=CCOC(=O)N1CCC(N2CC/C(=C\C3=CS[C@@H]4[C@H](NC(=O)OC(C)(C)C)C(=O)N4[C@H]3C(=O)OC(c3ccccc3)c3ccccc3)C2=O)CC1.

What is the InChIKey of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is PKXBPKQOSOBBQD-BYAMVYLTSA-N. The full InChI is InChI=1S/C39H44N4O8S/c1-5-22-49-38(48)41-19-17-29(18-20-41)42-21-16-27(33(42)44)23-28-24-52-35-30(40-37(47)51-39(2,3)4)34(45)43(35)31(28)36(46)50-32(25-12-8-6-9-13-25)26-14-10-7-11-15-26/h5-15,23-24,29-32,35H,1,16-22H2,2-4H3,(H,40,47)/b27-23+/t30-,31-,35-/m1/s1.

What are the key properties of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 728.87 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 67722346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).