3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H30F2N4O6S — CID 70605073

About 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70605073) has the molecular formula C24H30F2N4O6S and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70605073
• Molecular Formula: C24H30F2N4O6S
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.19
• IUPAC Name: 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C(NCCCCN)C(F)F)cc3)C2SC1
• InChI: InChI=1S/C24H30F2N4O6S/c1-13(31)36-11-16-12-37-23-19(22(33)30(23)20(16)24(34)35)29-17(32)10-14-4-6-15(7-5-14)18(21(25)26)28-9-3-2-8-27/h4-7,18-19,21,23,28H,2-3,8-12,27H2,1H3,(H,29,32)(H,34,35)
• InChIKey: RHMVWRCSQQUGCS-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70605073) is 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C(NCCCCN)C(F)F)cc3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RHMVWRCSQQUGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O6S/c1-13(31)36-11-16-12-37-23-19(22(33)30(23)20(16)24(34)35)29-17(32)10-14-4-6-15(7-5-14)18(21(25)26)28-9-3-2-8-27/h4-7,18-19,21,23,28H,2-3,8-12,27H2,1H3,(H,29,32)(H,34,35).

What are the key properties of 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 540.59 g/mol, XLogP of 1.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[2-[4-[1-(4-aminobutylamino)-2,2-difluoroethyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70605073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).