(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H25N3O8S2 — CID 54323986

About (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 54323986) has the molecular formula C23H25N3O8S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 54323986
• Molecular Formula: C23H25N3O8S2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.11
• IUPAC Name: (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: COC(=O)CSC(C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC=CNC(C)=O)C[C@H]12
• InChI: InChI=1S/C23H25N3O8S2/c1-13(36-12-19(28)33-3)20-17-10-18(35-9-8-24-14(2)27)21(25(17)22(20)29)23(30)34-11-15-4-6-16(7-5-15)26(31)32/h4-9,13,17,20H,10-12H2,1-3H3,(H,24,27)/t13?,17-,20-/m1/s1
• InChIKey: STPVDQBGBLNGME-UNHSHWACSA-N
• XLogP: 2.72
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 54323986) is (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)CSC(C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC=CNC(C)=O)C[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is STPVDQBGBLNGME-UNHSHWACSA-N. The full InChI is InChI=1S/C23H25N3O8S2/c1-13(36-12-19(28)33-3)20-17-10-18(35-9-8-24-14(2)27)21(25(17)22(20)29)23(30)34-11-15-4-6-16(7-5-15)26(31)32/h4-9,13,17,20H,10-12H2,1-3H3,(H,24,27)/t13?,17-,20-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethenylsulfanyl)-6-[1-(2-methoxy-2-oxoethyl)sulfanylethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 54323986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).