benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C30H28N4O8S — CID 70636784

About benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70636784) has the molecular formula C30H28N4O8S and a molecular weight of 604.64 g/mol. Its IUPAC name is benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 70636784
• Molecular Formula: C30H28N4O8S
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.16
• IUPAC Name: benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CC(=O)NC1C(=O)N2CC(NC(=O)OCc3ccc([N+](=O)[O-])cc3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
• InChI: InChI=1S/C30H28N4O8S/c1-19(35)31-24-26(36)33-17-30(18-43-27(24)33,32-29(38)41-16-20-12-14-23(15-13-20)34(39)40)28(37)42-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-25,27H,16-18H2,1H3,(H,31,35)(H,32,38)/t24?,27-,30?/m1/s1
• InChIKey: DDVKWMHKDRMVAR-YNRGKGSCSA-N
• XLogP: 3.31
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70636784) is benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CC(=O)NC1C(=O)N2CC(NC(=O)OCc3ccc([N+](=O)[O-])cc3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is DDVKWMHKDRMVAR-YNRGKGSCSA-N. The full InChI is InChI=1S/C30H28N4O8S/c1-19(35)31-24-26(36)33-17-30(18-43-27(24)33,32-29(38)41-16-20-12-14-23(15-13-20)34(39)40)28(37)42-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24-25,27H,16-18H2,1H3,(H,31,35)(H,32,38)/t24?,27-,30?/m1/s1.

What are the key properties of benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 604.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70636784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).