2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H24N6O7S4 — CID 88826350

About 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88826350) has the molecular formula C21H24N6O7S4 and a molecular weight of 600.73 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88826350
• Molecular Formula: C21H24N6O7S4
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.06
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1C(S)C1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)Cc3csc(=O)s3)C2SC1
• InChI: InChI=1S/C21H24N6O7S4/c1-21(2,3)19(31)34-8-33-18(30)13-10(14(35)15-23-24-25-26(15)4)7-36-17-12(16(29)27(13)17)22-11(28)5-9-6-37-20(32)38-9/h6,12,14,17,35H,5,7-8H2,1-4H3,(H,22,28)
• InChIKey: GWXFZBSMYRKMTO-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 162.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88826350) is 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1C(S)C1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)Cc3csc(=O)s3)C2SC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is GWXFZBSMYRKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O7S4/c1-21(2,3)19(31)34-8-33-18(30)13-10(14(35)15-23-24-25-26(15)4)7-36-17-12(16(29)27(13)17)22-11(28)5-9-6-37-20(32)38-9/h6,12,14,17,35H,5,7-8H2,1-4H3,(H,22,28).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 600.73 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 3-[(1-methyltetrazol-5-yl)-sulfanylmethyl]-8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88826350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).