1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H35N5O7S2 — CID 154417898

About 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154417898) has the molecular formula C24H35N5O7S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154417898
• Molecular Formula: C24H35N5O7S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.20
• IUPAC Name: 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(COC(C)(C)C)COC(C)(C)C)=CCS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C24H35N5O7S2/c1-23(2,3)34-10-13(11-35-24(4,5)6)36-21(32)15-8-9-37-20-17(19(31)29(15)20)27-18(30)16(28-33-7)14-12-38-22(25)26-14/h8,12-13,17,20H,9-11H2,1-7H3,(H2,25,26)(H,27,30)/t17?,20-/m1/s1
• InChIKey: LWCGHZXADUVKCJ-UUSAFJCLSA-N
• XLogP: 1.90
• TPSA: 154.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154417898) is 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(COC(C)(C)C)COC(C)(C)C)=CCS[C@H]12)c1csc(N)n1.

What is the InChIKey of 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LWCGHZXADUVKCJ-UUSAFJCLSA-N. The full InChI is InChI=1S/C24H35N5O7S2/c1-23(2,3)34-10-13(11-35-24(4,5)6)36-21(32)15-8-9-37-20-17(19(31)29(15)20)27-18(30)16(28-33-7)14-12-38-22(25)26-14/h8,12-13,17,20H,9-11H2,1-7H3,(H2,25,26)(H,27,30)/t17?,20-/m1/s1.

What are the key properties of 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[(2-methylpropan-2-yl)oxy]propan-2-yl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154417898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).