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

C26H25N5O7S2 — CID 54003294

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

(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54003294) has the molecular formula C26H25N5O7S2 and a molecular weight of 583.65 g/mol. Its IUPAC name is (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54003294
• Molecular Formula: C26H25N5O7S2
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.12
• IUPAC Name: (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)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(NOCc3cccc4ccccc34)c3csc(N)n3)[C@@H]2SC1
• InChI: InChI=1S/C26H25N5O7S2/c1-13(32)37-9-16-11-39-24-20(23(34)31(24)21(16)25(35)36)29-22(33)19(18-12-40-26(27)28-18)30-38-10-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,12,19-20,24,30H,9-11H2,1H3,(H2,27,28)(H,29,33)(H,35,36)/t19?,20-,24+/m1/s1
• InChIKey: KNCYKCVOHQDWMD-LRXXCGAKSA-N
• XLogP: 1.94
• TPSA: 173.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54003294) is (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)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(NOCc3cccc4ccccc34)c3csc(N)n3)[C@@H]2SC1.

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

The InChIKey is KNCYKCVOHQDWMD-LRXXCGAKSA-N. The full InChI is InChI=1S/C26H25N5O7S2/c1-13(32)37-9-16-11-39-24-20(23(34)31(24)21(16)25(35)36)29-22(33)19(18-12-40-26(27)28-18)30-38-10-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,12,19-20,24,30H,9-11H2,1H3,(H2,27,28)(H,29,33)(H,35,36)/t19?,20-,24+/m1/s1.

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

(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)acetyl]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 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(naphthalen-1-ylmethoxyamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54003294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).