2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H27N5O9S2 — CID 88669597

About 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88669597) has the molecular formula C23H27N5O9S2 and a molecular weight of 581.63 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88669597
• Molecular Formula: C23H27N5O9S2
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.13
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OC/C=C/C1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C23H27N5O9S2/c1-11(29)35-7-5-6-12-8-38-19-15(26-17(30)14(27-34)13-9-39-22(24)25-13)18(31)28(19)16(12)20(32)36-10-37-21(33)23(2,3)4/h5-6,9,15,19,34H,7-8,10H2,1-4H3,(H2,24,25)(H,26,30)/b6-5+,27-14-/t15-,19-/m1/s1
• InChIKey: OYJYUFQMWCITCL-KEZAHYMESA-N
• XLogP: 0.77
• TPSA: 199.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88669597) is 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OC/C=C/C1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OYJYUFQMWCITCL-KEZAHYMESA-N. The full InChI is InChI=1S/C23H27N5O9S2/c1-11(29)35-7-5-6-12-8-38-19-15(26-17(30)14(27-34)13-9-39-22(24)25-13)18(31)28(19)16(12)20(32)36-10-37-21(33)23(2,3)4/h5-6,9,15,19,34H,7-8,10H2,1-4H3,(H2,24,25)(H,26,30)/b6-5+,27-14-/t15-,19-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 581.63 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R,7R)-3-[(E)-3-acetyloxyprop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88669597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).