(6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H23N3O6S — CID 22790693

About (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22790693) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22790693
• Molecular Formula: C16H23N3O6S
• Molecular Weight: 385.44 g/mol
• Exact Mass: 385.13
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCC(=O)N[C@@]1(NC)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
• InChI: InChI=1S/C16H23N3O6S/c1-4-5-6-11(21)18-16(17-3)14(24)19-12(13(22)23)10(7-25-9(2)20)8-26-15(16)19/h15,17H,4-8H2,1-3H3,(H,18,21)(H,22,23)/t15-,16+/m1/s1
• InChIKey: DVMZEODVTVQGPK-CVEARBPZSA-N
• XLogP: 0.03
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.44
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22790693) is (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCC(=O)N[C@@]1(NC)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DVMZEODVTVQGPK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-4-5-6-11(21)18-16(17-3)14(24)19-12(13(22)23)10(7-25-9(2)20)8-26-15(16)19/h15,17H,4-8H2,1-3H3,(H,18,21)(H,22,23)/t15-,16+/m1/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-(methylamino)-8-oxo-7-(pentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22790693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).