benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C35H38N6O7S2 — CID 88671726

About benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 88671726) has the molecular formula C35H38N6O7S2 and a molecular weight of 718.86 g/mol. Its IUPAC name is benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 88671726
• Molecular Formula: C35H38N6O7S2
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.22
• IUPAC Name: benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: C=CC1=CN2C(=O)C(CC(NC(=O)OC(C)(C)C)C(=O)OC(c3ccccc3)c3ccccc3)(NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C35H38N6O7S2/c1-6-21-18-41-30(44)35(31(41)49-19-21,39-28(42)26(40-46-5)25-20-50-32(36)37-25)17-24(38-33(45)48-34(2,3)4)29(43)47-27(22-13-9-7-10-14-22)23-15-11-8-12-16-23/h6-16,18,20,24,27,31H,1,17,19H2,2-5H3,(H2,36,37)(H,38,45)(H,39,42)/t24?,31-,35?/m0/s1
• InChIKey: GPSKKLCHBHSONA-UWGHTDALSA-N
• XLogP: 4.53
• TPSA: 174.54 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	718.86
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 88671726) is benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CC1=CN2C(=O)C(CC(NC(=O)OC(C)(C)C)C(=O)OC(c3ccccc3)c3ccccc3)(NC(=O)C(=NOC)c3csc(N)n3)[C@@H]2SC1.

What is the InChIKey of benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is GPSKKLCHBHSONA-UWGHTDALSA-N. The full InChI is InChI=1S/C35H38N6O7S2/c1-6-21-18-41-30(44)35(31(41)49-19-21,39-28(42)26(40-46-5)25-20-50-32(36)37-25)17-24(38-33(45)48-34(2,3)4)29(43)47-27(22-13-9-7-10-14-22)23-15-11-8-12-16-23/h6-16,18,20,24,27,31H,1,17,19H2,2-5H3,(H2,36,37)(H,38,45)(H,39,42)/t24?,31-,35?/m0/s1.

What are the key properties of benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 718.86 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 88671726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).