1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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

C22H31N5O7S2 — CID 88712496

About 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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 88712496) has the molecular formula C22H31N5O7S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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: 88712496
• Molecular Formula: C22H31N5O7S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(COC(C)C)COC(C)C)=CCS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H31N5O7S2/c1-11(2)32-8-13(9-33-12(3)4)34-21(30)15-6-7-35-20-17(19(29)27(15)20)25-18(28)16(26-31-5)14-10-36-22(23)24-14/h6,10-13,17,20H,7-9H2,1-5H3,(H2,23,24)(H,25,28)/b26-16-/t17?,20-/m1/s1
• InChIKey: CRPPNJOBLHNTIB-RDDLNIPHSA-N
• XLogP: 1.12
• TPSA: 154.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	1.12
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-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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 88712496) is 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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 CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(COC(C)C)COC(C)C)=CCS[C@H]12)c1csc(N)n1.

What is the InChIKey of 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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 CRPPNJOBLHNTIB-RDDLNIPHSA-N. The full InChI is InChI=1S/C22H31N5O7S2/c1-11(2)32-8-13(9-33-12(3)4)34-21(30)15-6-7-35-20-17(19(29)27(15)20)25-18(28)16(26-31-5)14-10-36-22(23)24-14/h6,10-13,17,20H,7-9H2,1-5H3,(H2,23,24)(H,25,28)/b26-16-/t17?,20-/m1/s1.

What are the key properties of 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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 541.65 g/mol, XLogP of 1.12, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-di(propan-2-yloxy)propan-2-yl (6R)-7-[[(2Z)-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 88712496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).