(6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H24N4O9S2 — CID 54507429

About (6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54507429) has the molecular formula C26H24N4O9S2 and a molecular weight of 600.63 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]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-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54507429
• Molecular Formula: C26H24N4O9S2
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.10
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]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@@H](NC(=O)CSc3ccccc3[N+](=O)[O-])c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C26H24N4O9S2/c1-14(31)39-11-16-12-41-25-21(24(34)29(25)22(16)26(35)36)28-23(33)20(15-7-3-2-4-8-15)27-19(32)13-40-18-10-6-5-9-17(18)30(37)38/h2-10,20-21,25H,11-13H2,1H3,(H,27,32)(H,28,33)(H,35,36)/t20-,21+,25+/m0/s1
• InChIKey: YGRYLTIWXSJCOM-BPYKYCOYSA-N
• XLogP: 1.85
• TPSA: 185.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', '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-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]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-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54507429) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]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-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]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-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]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@@H](NC(=O)CSc3ccccc3[N+](=O)[O-])c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YGRYLTIWXSJCOM-BPYKYCOYSA-N. The full InChI is InChI=1S/C26H24N4O9S2/c1-14(31)39-11-16-12-41-25-21(24(34)29(25)22(16)26(35)36)28-23(33)20(15-7-3-2-4-8-15)27-19(32)13-40-18-10-6-5-9-17(18)30(37)38/h2-10,20-21,25H,11-13H2,1H3,(H,27,32)(H,28,33)(H,35,36)/t20-,21+,25+/m0/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 600.63 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(2S)-2-[[2-(2-nitrophenyl)sulfanylacetyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54507429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).