(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium

C17H24BrN4O5S+ — CID 86759024

About (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium

(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (PubChem CID 86759024) has the molecular formula C17H24BrN4O5S+ and a molecular weight of 476.37 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• PubChem CID: 86759024
• Molecular Formula: C17H24BrN4O5S+
• Molecular Weight: 476.37 g/mol
• Exact Mass: 475.06
• IUPAC Name: (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium
• SMILES: C[C@@H](Br)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[N+](C)(C)CC(N)=O)CS[C@H]12
• InChI: InChI=1S/C17H23BrN4O5S/c1-9(18)14(24)20-12-15(25)21-13(17(26)27)10(8-28-16(12)21)5-4-6-22(2,3)7-11(19)23/h4-5,9,12,16H,6-8H2,1-3H3,(H3-,19,20,23,24,26,27)/p+1/b5-4+/t9-,12-,16-/m1/s1
• InChIKey: VBKJDPDTCHHBMS-JAXUODNUSA-O
• XLogP: -0.37
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.37
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The IUPAC name of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium (CID 86759024) is (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium.

What is the SMILES notation for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The canonical SMILES for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is C[C@@H](Br)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[N+](C)(C)CC(N)=O)CS[C@H]12.

What is the InChIKey of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

The InChIKey is VBKJDPDTCHHBMS-JAXUODNUSA-O. The full InChI is InChI=1S/C17H23BrN4O5S/c1-9(18)14(24)20-12-15(25)21-13(17(26)27)10(8-28-16(12)21)5-4-6-22(2,3)7-11(19)23/h4-5,9,12,16H,6-8H2,1-3H3,(H3-,19,20,23,24,26,27)/p+1/b5-4+/t9-,12-,16-/m1/s1.

What are the key properties of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium?

(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium has a molecular weight of 476.37 g/mol, XLogP of -0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2R)-2-bromopropanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-dimethylazanium is sourced from PubChem (CID 86759024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).