benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H28N4O7S — CID 56617954

About benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 56617954) has the molecular formula C30H28N4O7S and a molecular weight of 588.64 g/mol. Its IUPAC name is benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 56617954
• Molecular Formula: C30H28N4O7S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.17
• IUPAC Name: benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2SC1NC(=O)C(O)c1cccc(N)c1
• InChI: InChI=1S/C30H28N4O7S/c31-20-13-7-12-19(14-20)25(36)27(37)33-28-21(16-40-30(32)39)24(34-22(35)15-23(34)42-28)29(38)41-26(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,23,25-26,28,36H,15-16,31H2,(H2,32,39)(H,33,37)/t23-,25?,28?/m0/s1
• InChIKey: YHYDEKDBAXTCPO-NTRJEVEDSA-N
• XLogP: 2.73
• TPSA: 174.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 56617954) is benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2SC1NC(=O)C(O)c1cccc(N)c1.

What is the InChIKey of benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YHYDEKDBAXTCPO-NTRJEVEDSA-N. The full InChI is InChI=1S/C30H28N4O7S/c31-20-13-7-12-19(14-20)25(36)27(37)33-28-21(16-40-30(32)39)24(34-22(35)15-23(34)42-28)29(38)41-26(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,23,25-26,28,36H,15-16,31H2,(H2,32,39)(H,33,37)/t23-,25?,28?/m0/s1.

What are the key properties of benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 588.64 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-4-[[2-(3-aminophenyl)-2-hydroxyacetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 56617954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).