prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C34H45IN4O9+2 — CID 59960288

About prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59960288) has the molecular formula C34H45IN4O9+2 and a molecular weight of 780.66 g/mol. Its IUPAC name is prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59960288
• Molecular Formula: C34H45IN4O9+2
• Molecular Weight: 780.66 g/mol
• Exact Mass: 780.22
• IUPAC Name: prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C(COc3ccc(CC[N+]45CC[N+](CC(=O)ON)(CC4)CC5)cc3I)[C@H](C)C12
• InChI: InChI=1S/C34H45IN4O9/c1-5-17-44-34(43)31-25(22(3)30-29(32(41)37(30)31)23(4)33(42)48-46-18-6-2)21-45-27-8-7-24(19-26(27)35)9-10-38-11-14-39(15-12-38,16-13-38)20-28(40)47-36/h5-8,19,22-23,29-30H,1-2,9-18,20-21,36H2,3-4H3/q+2/t22-,23?,29?,30?,38?,39?/m0/s1
• InChIKey: BTTYSXMOSJLZRA-UWEUUQLNSA-N
• XLogP: 2.05
• TPSA: 143.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.66
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59960288) is prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C(COc3ccc(CC[N+]45CC[N+](CC(=O)ON)(CC4)CC5)cc3I)[C@H](C)C12.

What is the InChIKey of prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is BTTYSXMOSJLZRA-UWEUUQLNSA-N. The full InChI is InChI=1S/C34H45IN4O9/c1-5-17-44-34(43)31-25(22(3)30-29(32(41)37(30)31)23(4)33(42)48-46-18-6-2)21-45-27-8-7-24(19-26(27)35)9-10-38-11-14-39(15-12-38,16-13-38)20-28(40)47-36/h5-8,19,22-23,29-30H,1-2,9-18,20-21,36H2,3-4H3/q+2/t22-,23?,29?,30?,38?,39?/m0/s1.

What are the key properties of prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 780.66 g/mol, XLogP of 2.05, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59960288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).