benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]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

C45H46BrN5O8S — CID 173319369

About benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]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-[2-(4-methoxyanilino)-2-oxoethyl]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 173319369) has the molecular formula C45H46BrN5O8S and a molecular weight of 896.86 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]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-[2-(4-methoxyanilino)-2-oxoethyl]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: 173319369
• Molecular Formula: C45H46BrN5O8S
• Molecular Weight: 896.86 g/mol
• Exact Mass: 895.23
• IUPAC Name: benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]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: COc1ccc(NC(=O)C[n+]2ccc(CN3CCC(=CC4=C(C(=O)OC(c5ccccc5)c5ccccc5)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]5SC4)C3=O)cc2)cc1.[Br-]
• InChI: InChI=1S/C45H45N5O8S.BrH/c1-45(2,3)58-44(55)47-37-41(53)50-38(43(54)57-39(30-11-7-5-8-12-30)31-13-9-6-10-14-31)33(28-59-42(37)50)25-32-21-24-49(40(32)52)26-29-19-22-48(23-20-29)27-36(51)46-34-15-17-35(56-4)18-16-34;/h5-20,22-23,25,37,39,42H,21,24,26-28H2,1-4H3,(H-,46,47,51,55);1H/t37-,42-;/m1./s1
• InChIKey: YEFJPUKSQGRSGO-LPFIPISSSA-N
• XLogP: 2.68
• TPSA: 147.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	896.86
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-(4-methoxyanilino)-2-oxoethyl]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-[2-(4-methoxyanilino)-2-oxoethyl]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 173319369) is benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]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-[2-(4-methoxyanilino)-2-oxoethyl]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-[2-(4-methoxyanilino)-2-oxoethyl]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 COc1ccc(NC(=O)C[n+]2ccc(CN3CCC(=CC4=C(C(=O)OC(c5ccccc5)c5ccccc5)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]5SC4)C3=O)cc2)cc1.[Br-].

What is the InChIKey of benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]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 YEFJPUKSQGRSGO-LPFIPISSSA-N. The full InChI is InChI=1S/C45H45N5O8S.BrH/c1-45(2,3)58-44(55)47-37-41(53)50-38(43(54)57-39(30-11-7-5-8-12-30)31-13-9-6-10-14-31)33(28-59-42(37)50)25-32-21-24-49(40(32)52)26-29-19-22-48(23-20-29)27-36(51)46-34-15-17-35(56-4)18-16-34;/h5-20,22-23,25,37,39,42H,21,24,26-28H2,1-4H3,(H-,46,47,51,55);1H/t37-,42-;/m1./s1.

What are the key properties of benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]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-[2-(4-methoxyanilino)-2-oxoethyl]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 896.86 g/mol, XLogP of 2.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[[1-[[1-[2-(4-methoxyanilino)-2-oxoethyl]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 173319369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).