benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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

C45H46N5O8S+ — CID 173319391

About benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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

benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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 (PubChem CID 173319391) has the molecular formula C45H46N5O8S+ and a molecular weight of 816.96 g/mol. Its IUPAC name is benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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.

Molecular Properties

• Compound Name: benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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
• PubChem CID: 173319391
• Molecular Formula: C45H46N5O8S+
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.31
• IUPAC Name: benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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
• SMILES: CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4cc[n+](CC(=O)NCc5cccc(O)c5)cc4)C3=O)CSC12
• InChI: InChI=1S/C45H45N5O8S/c1-45(2,3)58-44(56)47-37-41(54)50-38(43(55)57-39(31-12-6-4-7-13-31)32-14-8-5-9-15-32)34(28-59-42(37)50)24-33-19-22-49(40(33)53)26-29-17-20-48(21-18-29)27-36(52)46-25-30-11-10-16-35(51)23-30/h4-18,20-21,23-24,37,39,42H,19,22,25-28H2,1-3H3,(H2-,46,47,51,52,56)/p+1
• InChIKey: PBCQXTRTPBCNDH-UHFFFAOYSA-O
• XLogP: 5.05
• TPSA: 158.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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?

The IUPAC name of benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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 (CID 173319391) is benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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.

What is the SMILES notation for benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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?

The canonical SMILES for benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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 is CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=C3CCN(Cc4cc[n+](CC(=O)NCc5cccc(O)c5)cc4)C3=O)CSC12.

What is the InChIKey of benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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?

The InChIKey is PBCQXTRTPBCNDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H45N5O8S/c1-45(2,3)58-44(56)47-37-41(54)50-38(43(55)57-39(31-12-6-4-7-13-31)32-14-8-5-9-15-32)34(28-59-42(37)50)24-33-19-22-49(40(33)53)26-29-17-20-48(21-18-29)27-36(52)46-25-30-11-10-16-35(51)23-30/h4-18,20-21,23-24,37,39,42H,19,22,25-28H2,1-3H3,(H2-,46,47,51,52,56)/p+1.

What are the key properties of benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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?

benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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 has a molecular weight of 816.96 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[[1-[[1-[2-[(3-hydroxyphenyl)methylamino]-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 is sourced from PubChem (CID 173319391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).