(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H28N6O8S2 — CID 131712353

About (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712353) has the molecular formula C26H28N6O8S2 and a molecular weight of 616.68 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131712353
• Molecular Formula: C26H28N6O8S2
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.14
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCc1ccc(CON=C(C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)c2csc(NC=O)n2)cc1
• InChI: InChI=1S/C26H28N6O8S2/c1-26(2,3)40-25(38)27-10-14-4-6-15(7-5-14)11-39-31-18(16-12-42-24(29-16)28-13-33)20(34)30-19-21(35)32-17(23(36)37)8-9-41-22(19)32/h4-8,12-13,19,22H,9-11H2,1-3H3,(H,27,38)(H,30,34)(H,36,37)(H,28,29,33)/t19?,22-/m1/s1
• InChIKey: KEDUEXJCNRIOCR-AVKWCDSFSA-N
• XLogP: 2.03
• TPSA: 188.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712353) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)NCc1ccc(CON=C(C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@H]23)c2csc(NC=O)n2)cc1.

What is the InChIKey of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KEDUEXJCNRIOCR-AVKWCDSFSA-N. The full InChI is InChI=1S/C26H28N6O8S2/c1-26(2,3)40-25(38)27-10-14-4-6-15(7-5-14)11-39-31-18(16-12-42-24(29-16)28-13-33)20(34)30-19-21(35)32-17(23(36)37)8-9-41-22(19)32/h4-8,12-13,19,22H,9-11H2,1-3H3,(H,27,38)(H,30,34)(H,36,37)(H,28,29,33)/t19?,22-/m1/s1.

What are the key properties of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 616.68 g/mol, XLogP of 2.03, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131712353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).