(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H22N6O7S2 — CID 57245876

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57245876) has the molecular formula C18H22N6O7S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57245876
• Molecular Formula: C18H22N6O7S2
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.10
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]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@@H](NC(=O)C(=NOC(C)CN)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C18H22N6O7S2/c1-7(3-19)31-23-11(10-6-33-18(20)21-10)14(26)22-12-15(27)24-13(17(28)29)9(4-30-8(2)25)5-32-16(12)24/h6-7,12,16H,3-5,19H2,1-2H3,(H2,20,21)(H,22,26)(H,28,29)/t7?,12-,16-/m1/s1
• InChIKey: NRKAOJKBWBAWJV-BGJMAMIDSA-N
• XLogP: -0.91
• TPSA: 199.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	4
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 (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57245876) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]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@@H](NC(=O)C(=NOC(C)CN)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NRKAOJKBWBAWJV-BGJMAMIDSA-N. The full InChI is InChI=1S/C18H22N6O7S2/c1-7(3-19)31-23-11(10-6-33-18(20)21-10)14(26)22-12-15(27)24-13(17(28)29)9(4-30-8(2)25)5-32-16(12)24/h6-7,12,16H,3-5,19H2,1-2H3,(H2,20,21)(H,22,26)(H,28,29)/t7?,12-,16-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 498.54 g/mol, XLogP of -0.91, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1-aminopropan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57245876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).