benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H33N5O8S3 — CID 88644447

About benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88644447) has the molecular formula C33H33N5O8S3 and a molecular weight of 723.86 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88644447
• Molecular Formula: C33H33N5O8S3
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.15
• IUPAC Name: benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N/OCC(=O)OC(C)(C)C)c3csc(NC=O)n3)[C@H]2SC1
• InChI: InChI=1S/C33H33N5O8S3/c1-33(2,3)46-23(40)15-44-37-24(21-16-49-32(35-21)34-18-39)28(41)36-25-29(42)38-26(22(47-4)17-48-30(25)38)31(43)45-27(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,16,18,25,27,30H,15,17H2,1-4H3,(H,36,41)(H,34,35,39)/b37-24+/t25?,30-/m1/s1
• InChIKey: FCVGHHZVDYERIW-DLOLQHTASA-N
• XLogP: 4.08
• TPSA: 165.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88644447) is benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)/C(=N/OCC(=O)OC(C)(C)C)c3csc(NC=O)n3)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FCVGHHZVDYERIW-DLOLQHTASA-N. The full InChI is InChI=1S/C33H33N5O8S3/c1-33(2,3)46-23(40)15-44-37-24(21-16-49-32(35-21)34-18-39)28(41)36-25-29(42)38-26(22(47-4)17-48-30(25)38)31(43)45-27(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,16,18,25,27,30H,15,17H2,1-4H3,(H,36,41)(H,34,35,39)/b37-24+/t25?,30-/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 723.86 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88644447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).