tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H28N4O7S — CID 56609539

About tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56609539) has the molecular formula C23H28N4O7S and a molecular weight of 504.57 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 56609539
• Molecular Formula: C23H28N4O7S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.17
• IUPAC Name: tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OC(NC(=O)C(N)c1ccccc1)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC=O)[C@H]2SC1
• InChI: InChI=1S/C23H28N4O7S/c1-12(29)33-19(26-18(30)15(24)13-8-6-5-7-9-13)14-10-35-21-16(25-11-28)20(31)27(21)17(14)22(32)34-23(2,3)4/h5-9,11,15-16,19,21H,10,24H2,1-4H3,(H,25,28)(H,26,30)/t15?,16-,19?,21+/m0/s1
• InChIKey: FOQBCCDOXLEWLQ-URKGWXMLSA-N
• XLogP: 0.32
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56609539) is tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC(NC(=O)C(N)c1ccccc1)C1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC=O)[C@H]2SC1.

What is the InChIKey of tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FOQBCCDOXLEWLQ-URKGWXMLSA-N. The full InChI is InChI=1S/C23H28N4O7S/c1-12(29)33-19(26-18(30)15(24)13-8-6-5-7-9-13)14-10-35-21-16(25-11-28)20(31)27(21)17(14)22(32)34-23(2,3)4/h5-9,11,15-16,19,21H,10,24H2,1-4H3,(H,25,28)(H,26,30)/t15?,16-,19?,21+/m0/s1.

What are the key properties of tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 504.57 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56609539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).