disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H21N3Na2O11S — CID 22819891

About disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22819891) has the molecular formula C22H21N3Na2O11S and a molecular weight of 581.47 g/mol. Its IUPAC name is disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22819891
• Molecular Formula: C22H21N3Na2O11S
• Molecular Weight: 581.47 g/mol
• Exact Mass: 581.07
• IUPAC Name: disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)C(C(=O)[O-])c3ccccc3)(OCC(N)C(=O)O)[C@H]2SC1.[Na+].[Na+]
• InChI: InChI=1S/C22H23N3O11S.2Na/c1-10(26)35-7-12-9-37-21-22(36-8-13(23)17(28)29,20(34)25(21)15(12)19(32)33)24-16(27)14(18(30)31)11-5-3-2-4-6-11;;/h2-6,13-14,21H,7-9,23H2,1H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33);;/q;2*+1/p-2/t13?,14?,21-,22+;;/m1../s1
• InChIKey: KWJIBDPSLDDGCX-LYXAJLMKSA-L
• XLogP: -9.75
• TPSA: 228.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	-9.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22819891) is disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@](NC(=O)C(C(=O)[O-])c3ccccc3)(OCC(N)C(=O)O)[C@H]2SC1.[Na+].[Na+].

What is the InChIKey of disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KWJIBDPSLDDGCX-LYXAJLMKSA-L. The full InChI is InChI=1S/C22H23N3O11S.2Na/c1-10(26)35-7-12-9-37-21-22(36-8-13(23)17(28)29,20(34)25(21)15(12)19(32)33)24-16(27)14(18(30)31)11-5-3-2-4-6-11;;/h2-6,13-14,21H,7-9,23H2,1H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33);;/q;2*+1/p-2/t13?,14?,21-,22+;;/m1../s1.

What are the key properties of disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 581.47 g/mol, XLogP of -9.75, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6R,7S)-3-(acetyloxymethyl)-7-(2-amino-2-carboxyethoxy)-7-[(2-carboxylato-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22819891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).