benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C35H33Cl3N4O11S — CID 18608053

About benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 18608053) has the molecular formula C35H33Cl3N4O11S and a molecular weight of 824.09 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 18608053
• Molecular Formula: C35H33Cl3N4O11S
• Molecular Weight: 824.09 g/mol
• Exact Mass: 822.09
• IUPAC Name: benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S(=O)[C@@H]2[C@H](NC=O)C(=O)N2[C@@]1(NC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)c1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H33Cl3N4O11S/c1-33(2)35(30(46)50-17-21-9-5-3-6-10-21,42-28(45)26(39-20-43)29(42)54(33)49)41-27(44)25(40-31(47)52-19-34(36,37)38)23-13-15-24(16-14-23)53-32(48)51-18-22-11-7-4-8-12-22/h3-16,20,25-26,29H,17-19H2,1-2H3,(H,39,43)(H,40,47)(H,41,44)/t25?,26-,29-,35+,54?/m1/s1
• InChIKey: WKCQMOVBZHTXQC-VAUVUXBGSA-N
• XLogP: 3.92
• TPSA: 195.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.09
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 18608053) is benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S(=O)[C@@H]2[C@H](NC=O)C(=O)N2[C@@]1(NC(=O)C(NC(=O)OCC(Cl)(Cl)Cl)c1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is WKCQMOVBZHTXQC-VAUVUXBGSA-N. The full InChI is InChI=1S/C35H33Cl3N4O11S/c1-33(2)35(30(46)50-17-21-9-5-3-6-10-21,42-28(45)26(39-20-43)29(42)54(33)49)41-27(44)25(40-31(47)52-19-34(36,37)38)23-13-15-24(16-14-23)53-32(48)51-18-22-11-7-4-8-12-22/h3-16,20,25-26,29H,17-19H2,1-2H3,(H,39,43)(H,40,47)(H,41,44)/t25?,26-,29-,35+,54?/m1/s1.

What are the key properties of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 824.09 g/mol, XLogP of 3.92, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-2-[[2-(4-phenylmethoxycarbonyloxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 18608053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).