benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate

C37H40N4O10S2 — CID 173319493

About benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate (PubChem CID 173319493) has the molecular formula C37H40N4O10S2 and a molecular weight of 764.88 g/mol. Its IUPAC name is benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate.

Molecular Properties

• Compound Name: benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate
• PubChem CID: 173319493
• Molecular Formula: C37H40N4O10S2
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.22
• IUPAC Name: benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate
• SMILES: C[n+]1ccc(CN2CCC(=CC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(NC(=O)OC(C)(C)C)C4SC3)C2=O)cc1.O=S(=O)([O-])O
• InChI: InChI=1S/C37H38N4O6S.H2O4S/c1-37(2,3)47-36(45)38-29-33(43)41-30(35(44)46-31(25-11-7-5-8-12-25)26-13-9-6-10-14-26)28(23-48-34(29)41)21-27-17-20-40(32(27)42)22-24-15-18-39(4)19-16-24;1-5(2,3)4/h5-16,18-19,21,29,31,34H,17,20,22-23H2,1-4H3;(H2,1,2,3,4)
• InChIKey: LACNAWRRVMQVJN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 186.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate?

The IUPAC name of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate (CID 173319493) is benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate.

What is the SMILES notation for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate?

The canonical SMILES for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate is C[n+]1ccc(CN2CCC(=CC3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)C(NC(=O)OC(C)(C)C)C4SC3)C2=O)cc1.O=S(=O)([O-])O.

What is the InChIKey of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate?

The InChIKey is LACNAWRRVMQVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O6S.H2O4S/c1-37(2,3)47-36(45)38-29-33(43)41-30(35(44)46-31(25-11-7-5-8-12-25)26-13-9-6-10-14-26)28(23-48-34(29)41)21-27-17-20-40(32(27)42)22-24-15-18-39(4)19-16-24;1-5(2,3)4/h5-16,18-19,21,29,31,34H,17,20,22-23H2,1-4H3;(H2,1,2,3,4).

What are the key properties of benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate?

benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate has a molecular weight of 764.88 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(1-methylpyridin-1-ium-4-yl)methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrogen sulfate is sourced from PubChem (CID 173319493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).