(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C28H41N11O9S3 — CID 173412096

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173412096) has the molecular formula C28H41N11O9S3 and a molecular weight of 771.90 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173412096
• Molecular Formula: C28H41N11O9S3
• Molecular Weight: 771.90 g/mol
• Exact Mass: 771.23
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c3nsc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C28H41N11O9S3/c1-25(2,3)46-21(44)27(7,8)48-34-14(16-32-22(29)51-35-16)17(40)31-15-18(41)38-11-28(20(42)43,12-49-19(15)38)13-50-23-33-36-37-39(23)10-9-30-24(45)47-26(4,5)6/h15,19H,9-13H2,1-8H3,(H,30,45)(H,31,40)(H,42,43)(H2,29,32,35)/t15?,19-,28?/m1/s1
• InChIKey: QYQDXOVAFMXEEZ-KAOQCPTQSA-N
• XLogP: 0.74
• TPSA: 268.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.90
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173412096) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)OC(=O)NCCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c3nsc(N)n3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is QYQDXOVAFMXEEZ-KAOQCPTQSA-N. The full InChI is InChI=1S/C28H41N11O9S3/c1-25(2,3)46-21(44)27(7,8)48-34-14(16-32-22(29)51-35-16)17(40)31-15-18(41)38-11-28(20(42)43,12-49-19(15)38)13-50-23-33-36-37-39(23)10-9-30-24(45)47-26(4,5)6/h15,19H,9-13H2,1-8H3,(H,30,45)(H,31,40)(H,42,43)(H2,29,32,35)/t15?,19-,28?/m1/s1.

What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 771.90 g/mol, XLogP of 0.74, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173412096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).