benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C35H34Cl3N3O9S2 — CID 70410172

About benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70410172) has the molecular formula C35H34Cl3N3O9S2 and a molecular weight of 811.16 g/mol. Its IUPAC name is benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70410172
• Molecular Formula: C35H34Cl3N3O9S2
• Molecular Weight: 811.16 g/mol
• Exact Mass: 809.08
• IUPAC Name: benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CS[C@@]1(NC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)c2ccc(OC(=O)OCc3ccccc3)cc2)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C35H34Cl3N3O9S2/c1-33(2)26(28(43)47-18-21-10-6-4-7-11-21)41-29(44)35(51-3,30(41)52-33)40-27(42)25(39-31(45)49-20-34(36,37)38)23-14-16-24(17-15-23)50-32(46)48-19-22-12-8-5-9-13-22/h4-17,25-26,30H,18-20H2,1-3H3,(H,39,45)(H,40,42)/t25?,26-,30+,35-/m0/s1
• InChIKey: KRACIPYKAAVQOY-SDQOGEPQSA-N
• XLogP: 6.52
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.16
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70410172) is benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CS[C@@]1(NC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)c2ccc(OC(=O)OCc3ccccc3)cc2)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21.

What is the InChIKey of benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is KRACIPYKAAVQOY-SDQOGEPQSA-N. The full InChI is InChI=1S/C35H34Cl3N3O9S2/c1-33(2)26(28(43)47-18-21-10-6-4-7-11-21)41-29(44)35(51-3,30(41)52-33)40-27(42)25(39-31(45)49-20-34(36,37)38)23-14-16-24(17-15-23)50-32(46)48-19-22-12-8-5-9-13-22/h4-17,25-26,30H,18-20H2,1-3H3,(H,39,45)(H,40,42)/t25?,26-,30+,35-/m0/s1.

What are the key properties of benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 811.16 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-7-oxo-6-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70410172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).