benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C35H39N5O7S2 — CID 173371471

About benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173371471) has the molecular formula C35H39N5O7S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173371471
• Molecular Formula: C35H39N5O7S2
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.23
• IUPAC Name: benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C35H39N5O7S2/c1-7-35(31(44)45-26(21-14-10-8-11-15-21)22-16-12-9-13-17-22)19-40-28(42)25(29(40)49-20-35)38-27(41)24(23-18-48-32(36)37-23)39-47-34(5,6)30(43)46-33(2,3)4/h7-18,25-26,29H,1,19-20H2,2-6H3,(H2,36,37)(H,38,41)/t25?,29-,35?/m1/s1
• InChIKey: GITQLZYSFPZJFP-VICLQTIRSA-N
• XLogP: 4.47
• TPSA: 162.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173371471) is benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CC1(C(=O)OC(c2ccccc2)c2ccccc2)CS[C@@H]2C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c3csc(N)n3)C(=O)N2C1.

What is the InChIKey of benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is GITQLZYSFPZJFP-VICLQTIRSA-N. The full InChI is InChI=1S/C35H39N5O7S2/c1-7-35(31(44)45-26(21-14-10-8-11-15-21)22-16-12-9-13-17-22)19-40-28(42)25(29(40)49-20-35)38-27(41)24(23-18-48-32(36)37-23)39-47-34(5,6)30(43)46-33(2,3)4/h7-18,25-26,29H,1,19-20H2,2-6H3,(H2,36,37)(H,38,41)/t25?,29-,35?/m1/s1.

What are the key properties of benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 705.86 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173371471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).