(6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C14H18N6O6S2 — CID 70531590

About (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70531590) has the molecular formula C14H18N6O6S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 70531590
• Molecular Formula: C14H18N6O6S2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.07
• IUPAC Name: (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: COC1(NC(C)=O)C(=O)N2CC(CSc3nncn3C(N)=O)(C(=O)O)CS[C@@H]21
• InChI: InChI=1S/C14H18N6O6S2/c1-7(21)17-14(26-2)8(22)19-3-13(10(23)24,4-27-9(14)19)5-28-12-18-16-6-20(12)11(15)25/h6,9H,3-5H2,1-2H3,(H2,15,25)(H,17,21)(H,23,24)/t9-,13?,14?/m1/s1
• InChIKey: AXQUEINZOHGKRM-BZFQTPOWSA-N
• XLogP: -1.24
• TPSA: 169.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70531590) is (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COC1(NC(C)=O)C(=O)N2CC(CSc3nncn3C(N)=O)(C(=O)O)CS[C@@H]21.

What is the InChIKey of (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is AXQUEINZOHGKRM-BZFQTPOWSA-N. The full InChI is InChI=1S/C14H18N6O6S2/c1-7(21)17-14(26-2)8(22)19-3-13(10(23)24,4-27-9(14)19)5-28-12-18-16-6-20(12)11(15)25/h6,9H,3-5H2,1-2H3,(H2,15,25)(H,17,21)(H,23,24)/t9-,13?,14?/m1/s1.

What are the key properties of (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-acetamido-3-[(4-carbamoyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70531590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).