(6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H29N5O9S2 — CID 57288427

About (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57288427) has the molecular formula C23H29N5O9S2 and a molecular weight of 583.65 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57288427
• Molecular Formula: C23H29N5O9S2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.14
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)CC(=O)OC(C)(C)C)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C23H29N5O9S2/c1-10(6-14(30)36-23(3,4)5)37-27-15(13-9-39-22(24)25-13)18(31)26-16-19(32)28-17(21(33)34)12(7-35-11(2)29)8-38-20(16)28/h9-10,16,20H,6-8H2,1-5H3,(H2,24,25)(H,26,31)(H,33,34)/t10?,16?,20-/m0/s1
• InChIKey: DAUPVCCAAULKEB-VRFDQEDNSA-N
• XLogP: 0.87
• TPSA: 199.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57288427) is (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC(C)CC(=O)OC(C)(C)C)c3csc(N)n3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DAUPVCCAAULKEB-VRFDQEDNSA-N. The full InChI is InChI=1S/C23H29N5O9S2/c1-10(6-14(30)36-23(3,4)5)37-27-15(13-9-39-22(24)25-13)18(31)26-16-19(32)28-17(21(33)34)12(7-35-11(2)29)8-38-20(16)28/h9-10,16,20H,6-8H2,1-5H3,(H2,24,25)(H,26,31)(H,33,34)/t10?,16?,20-/m0/s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 583.65 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57288427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).