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

C33H35N3O6S — CID 57001084

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

benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 57001084) has the molecular formula C33H35N3O6S and a molecular weight of 601.73 g/mol. Its IUPAC name is benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 57001084
• Molecular Formula: C33H35N3O6S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.22
• IUPAC Name: benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: C=CCN1CCC(=CC2=CS[C@@H]3[C@H](NC(=O)OC(C)(C)C)C(=O)N3[C@@H]2C(=O)OC(c2ccccc2)c2ccccc2)C1=O
• InChI: InChI=1S/C33H35N3O6S/c1-5-17-35-18-16-23(28(35)37)19-24-20-43-30-25(34-32(40)42-33(2,3)4)29(38)36(30)26(24)31(39)41-27(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h5-15,19-20,25-27,30H,1,16-18H2,2-4H3,(H,34,40)/t25-,26+,30-/m1/s1
• InChIKey: KKVBNYIIIGLKSW-DIIXFEDBSA-N
• XLogP: 4.72
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 57001084) is benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is C=CCN1CCC(=CC2=CS[C@@H]3[C@H](NC(=O)OC(C)(C)C)C(=O)N3[C@@H]2C(=O)OC(c2ccccc2)c2ccccc2)C1=O.

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

The InChIKey is KKVBNYIIIGLKSW-DIIXFEDBSA-N. The full InChI is InChI=1S/C33H35N3O6S/c1-5-17-35-18-16-23(28(35)37)19-24-20-43-30-25(34-32(40)42-33(2,3)4)29(38)36(30)26(24)31(39)41-27(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h5-15,19-20,25-27,30H,1,16-18H2,2-4H3,(H,34,40)/t25-,26+,30-/m1/s1.

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

benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 601.73 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 57001084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).