benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate

C38H34F3N7O8S2 — CID 131716636

About benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate

benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 131716636) has the molecular formula C38H34F3N7O8S2 and a molecular weight of 837.86 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 131716636
• Molecular Formula: C38H34F3N7O8S2
• Molecular Weight: 837.86 g/mol
• Exact Mass: 837.19
• IUPAC Name: benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate
• SMILES: C[n+]1cccn1CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(=NOC3C=CCC3)c3csc(NC=O)n3)[C@H]2SC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C36H33N7O6S2.C2HF3O2/c1-41-17-10-18-42(41)19-25-20-50-34-29(39-32(45)28(40-49-26-15-8-9-16-26)27-21-51-36(38-27)37-22-44)33(46)43(34)30(25)35(47)48-31(23-11-4-2-5-12-23)24-13-6-3-7-14-24;3-2(4,5)1(6)7/h2-8,10-15,17-18,21-22,26,29,31,34H,9,16,19-20H2,1H3,(H-,37,38,39,44,45);(H,6,7)/t26?,29-,34-;/m1./s1
• InChIKey: YEXKLJJQFHJFCU-WGGKDIKHSA-N
• XLogP: 2.76
• TPSA: 188.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.86
LogP ≤ 5	2.76
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate (CID 131716636) is benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate is C[n+]1cccn1CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(=NOC3C=CCC3)c3csc(NC=O)n3)[C@H]2SC1.O=C([O-])C(F)(F)F.

What is the InChIKey of benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is YEXKLJJQFHJFCU-WGGKDIKHSA-N. The full InChI is InChI=1S/C36H33N7O6S2.C2HF3O2/c1-41-17-10-18-42(41)19-25-20-50-34-29(39-32(45)28(40-49-26-15-8-9-16-26)27-21-51-36(38-27)37-22-44)33(46)43(34)30(25)35(47)48-31(23-11-4-2-5-12-23)24-13-6-3-7-14-24;3-2(4,5)1(6)7/h2-8,10-15,17-18,21-22,26,29,31,34H,9,16,19-20H2,1H3,(H-,37,38,39,44,45);(H,6,7)/t26?,29-,34-;/m1./s1.

What are the key properties of benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate?

benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 837.86 g/mol, XLogP of 2.76, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[2-cyclopent-2-en-1-yloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(2-methylpyrazol-2-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 131716636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).