(4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H27IN3O5+ — CID 59960277

About (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 59960277) has the molecular formula C23H27IN3O5+ and a molecular weight of 552.39 g/mol. Its IUPAC name is (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 59960277
• Molecular Formula: C23H27IN3O5+
• Molecular Weight: 552.39 g/mol
• Exact Mass: 552.10
• IUPAC Name: (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(COc3cc(CCn4cc[n+](C)c4)ccc3I)[C@H](C)C12
• InChI: InChI=1S/C23H26IN3O5/c1-13-16(21(23(30)31)27-20(13)19(14(2)28)22(27)29)11-32-18-10-15(4-5-17(18)24)6-7-26-9-8-25(3)12-26/h4-5,8-10,12-14,19-20,28H,6-7,11H2,1-3H3/p+1/t13-,14?,19?,20?/m0/s1
• InChIKey: OJEHYXZBKSAJHD-LUTZKCTBSA-O
• XLogP: 1.73
• TPSA: 95.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.39
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 59960277) is (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(COc3cc(CCn4cc[n+](C)c4)ccc3I)[C@H](C)C12.

What is the InChIKey of (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is OJEHYXZBKSAJHD-LUTZKCTBSA-O. The full InChI is InChI=1S/C23H26IN3O5/c1-13-16(21(23(30)31)27-20(13)19(14(2)28)22(27)29)11-32-18-10-15(4-5-17(18)24)6-7-26-9-8-25(3)12-26/h4-5,8-10,12-14,19-20,28H,6-7,11H2,1-3H3/p+1/t13-,14?,19?,20?/m0/s1.

What are the key properties of (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 552.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 59960277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).