benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide

C43H43BrN4O7S — CID 67668960

About benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide

benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide (PubChem CID 67668960) has the molecular formula C43H43BrN4O7S and a molecular weight of 839.81 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide
• PubChem CID: 67668960
• Molecular Formula: C43H43BrN4O7S
• Molecular Weight: 839.81 g/mol
• Exact Mass: 838.20
• IUPAC Name: benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4cc[n+](Cc5cccc(O)c5)cc4)C3=O)CS[C@H]12.[Br-]
• InChI: InChI=1S/C43H42N4O7S.BrH/c1-43(2,3)54-42(52)44-35-39(50)47-36(41(51)53-37(30-12-6-4-7-13-30)31-14-8-5-9-15-31)33(27-55-40(35)47)24-32-19-22-46(38(32)49)26-28-17-20-45(21-18-28)25-29-11-10-16-34(48)23-29;/h4-18,20-21,23-24,35,37,40H,19,22,25-27H2,1-3H3,(H-,44,48,52);1H/t35-,40-;/m1./s1
• InChIKey: YKGWZDYENIMWOG-XUJYQMHVSA-N
• XLogP: 2.79
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	839.81
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide?

The IUPAC name of benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide (CID 67668960) is benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide.

What is the SMILES notation for benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide?

The canonical SMILES for benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4cc[n+](Cc5cccc(O)c5)cc4)C3=O)CS[C@H]12.[Br-].

What is the InChIKey of benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide?

The InChIKey is YKGWZDYENIMWOG-XUJYQMHVSA-N. The full InChI is InChI=1S/C43H42N4O7S.BrH/c1-43(2,3)54-42(52)44-35-39(50)47-36(41(51)53-37(30-12-6-4-7-13-30)31-14-8-5-9-15-31)33(27-55-40(35)47)24-32-19-22-46(38(32)49)26-28-17-20-45(21-18-28)25-29-11-10-16-34(48)23-29;/h4-18,20-21,23-24,35,37,40H,19,22,25-27H2,1-3H3,(H-,44,48,52);1H/t35-,40-;/m1./s1.

What are the key properties of benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide?

benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide has a molecular weight of 839.81 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[[1-[[1-[(3-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate bromide is sourced from PubChem (CID 67668960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).