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

C38H42N4O8S — CID 15839923

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

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15839923) has the molecular formula C38H42N4O8S and a molecular weight of 714.84 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 15839923
• Molecular Formula: C38H42N4O8S
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.27
• IUPAC Name: benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]4SC3)C2=O)C1
• InChI: InChI=1S/C38H42N4O8S/c1-5-20-48-37(47)40-18-17-28(22-40)41-19-16-26(32(41)43)21-27-23-51-34-29(39-36(46)50-38(2,3)4)33(44)42(34)30(27)35(45)49-31(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h5-15,21,28-29,31,34H,1,16-20,22-23H2,2-4H3,(H,39,46)/b26-21+/t28-,29-,34-/m1/s1
• InChIKey: JEHSFVKFPIHIMG-HQJLDOKWSA-N
• XLogP: 4.94
• TPSA: 134.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	4.94
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 (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15839923) is benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]4SC3)C2=O)C1.

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

The InChIKey is JEHSFVKFPIHIMG-HQJLDOKWSA-N. The full InChI is InChI=1S/C38H42N4O8S/c1-5-20-48-37(47)40-18-17-28(22-40)41-19-16-26(32(41)43)21-27-23-51-34-29(39-36(46)50-38(2,3)4)33(44)42(34)30(27)35(45)49-31(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h5-15,21,28-29,31,34H,1,16-20,22-23H2,2-4H3,(H,39,46)/b26-21+/t28-,29-,34-/m1/s1.

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

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 714.84 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15839923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).