(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid

C32H39N7O11S2 — CID 88723726

About (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid (PubChem CID 88723726) has the molecular formula C32H39N7O11S2 and a molecular weight of 761.84 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid
• PubChem CID: 88723726
• Molecular Formula: C32H39N7O11S2
• Molecular Weight: 761.84 g/mol
• Exact Mass: 761.21
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)n1.O=CO
• InChI: InChI=1S/C31H37N7O9S2.CH2O2/c1-15(2)10-19(32)25(40)33-20(11-17-8-6-5-7-9-17)26(41)36-31-34-21(14-49-31)22(37-46-4)27(42)35-23-28(43)38-24(30(44)45)18(12-47-16(3)39)13-48-29(23)38;2-1-3/h5-9,14-15,19-20,23,29H,10-13,32H2,1-4H3,(H,33,40)(H,35,42)(H,44,45)(H,34,36,41);1H,(H,2,3)/b37-22-;/t19-,20-,23+,29+;/m0./s1
• InChIKey: LGQWYKOOMLPAAC-ZOXXRKJZSA-N
• XLogP: 0.54
• TPSA: 269.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.84
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid (CID 88723726) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)n1.O=CO.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid?

The InChIKey is LGQWYKOOMLPAAC-ZOXXRKJZSA-N. The full InChI is InChI=1S/C31H37N7O9S2.CH2O2/c1-15(2)10-19(32)25(40)33-20(11-17-8-6-5-7-9-17)26(41)36-31-34-21(14-49-31)22(37-46-4)27(42)35-23-28(43)38-24(30(44)45)18(12-47-16(3)39)13-48-29(23)38;2-1-3/h5-9,14-15,19-20,23,29H,10-13,32H2,1-4H3,(H,33,40)(H,35,42)(H,44,45)(H,34,36,41);1H,(H,2,3)/b37-22-;/t19-,20-,23+,29+;/m0./s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid has a molecular weight of 761.84 g/mol, XLogP of 0.54, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;formic acid is sourced from PubChem (CID 88723726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).