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

C31H31Cl3N4O11S — CID 88680230

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

benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88680230) has the molecular formula C31H31Cl3N4O11S and a molecular weight of 774.03 g/mol. Its IUPAC name is benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88680230
• Molecular Formula: C31H31Cl3N4O11S
• Molecular Weight: 774.03 g/mol
• Exact Mass: 772.08
• IUPAC Name: benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=O)Oc1ccc(C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)SC23NC=O)cc1OC(C)=O
• InChI: InChI=1S/C31H31Cl3N4O11S/c1-16(40)48-20-11-10-19(12-21(20)49-17(2)41)22(36-28(45)47-14-30(32,33)34)25(42)37-23-26(43)38-24(29(3,4)50-31(23,38)35-15-39)27(44)46-13-18-8-6-5-7-9-18/h5-12,15,22-24H,13-14H2,1-4H3,(H,35,39)(H,36,45)(H,37,42)/t22?,23-,24+,31?/m1/s1
• InChIKey: SMUKYDDLFDWSCI-ZVXVKZJLSA-N
• XLogP: 3.04
• TPSA: 195.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.03
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88680230) is benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

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

The canonical SMILES for benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)Oc1ccc(C(NC(=O)OCC(Cl)(Cl)Cl)C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)SC23NC=O)cc1OC(C)=O.

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

The InChIKey is SMUKYDDLFDWSCI-ZVXVKZJLSA-N. The full InChI is InChI=1S/C31H31Cl3N4O11S/c1-16(40)48-20-11-10-19(12-21(20)49-17(2)41)22(36-28(45)47-14-30(32,33)34)25(42)37-23-26(43)38-24(29(3,4)50-31(23,38)35-15-39)27(44)46-13-18-8-6-5-7-9-18/h5-12,15,22-24H,13-14H2,1-4H3,(H,35,39)(H,36,45)(H,37,42)/t22?,23-,24+,31?/m1/s1.

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

benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 774.03 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88680230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).