benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H28N2O7S2 — CID 88683638

About benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88683638) has the molecular formula C30H28N2O7S2 and a molecular weight of 592.70 g/mol. Its IUPAC name is benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88683638
• Molecular Formula: C30H28N2O7S2
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.13
• IUPAC Name: benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON(C(=O)Cc1cccs1)C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]12
• InChI: InChI=1S/C30H28N2O7S2/c1-19(33)38-17-22-18-41-29-26(32(37-2)24(34)16-23-14-9-15-40-23)28(35)31(29)25(22)30(36)39-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,26-27,29H,16-18H2,1-2H3/t26?,29-/m1/s1
• InChIKey: KLXGHMSMPDKVFR-BNGNXUGRSA-N
• XLogP: 4.11
• TPSA: 102.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88683638) is benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON(C(=O)Cc1cccs1)C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]12.

What is the InChIKey of benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KLXGHMSMPDKVFR-BNGNXUGRSA-N. The full InChI is InChI=1S/C30H28N2O7S2/c1-19(33)38-17-22-18-41-29-26(32(37-2)24(34)16-23-14-9-15-40-23)28(35)31(29)25(22)30(36)39-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,26-27,29H,16-18H2,1-2H3/t26?,29-/m1/s1.

What are the key properties of benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 592.70 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(acetyloxymethyl)-7-[methoxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88683638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).