3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H29N3O8S — CID 76504464

About 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 76504464) has the molecular formula C34H29N3O8S and a molecular weight of 639.69 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 76504464
• Molecular Formula: C34H29N3O8S
• Molecular Weight: 639.69 g/mol
• Exact Mass: 639.17
• IUPAC Name: 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-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(NC(=O)c3ccc(C(=O)C=Cc4ccccc4)cc3)c3ccccc3)C2SC1
• InChI: InChI=1S/C34H29N3O8S/c1-20(38)45-18-25-19-46-33-28(32(42)37(33)29(25)34(43)44)36-31(41)27(23-10-6-3-7-11-23)35-30(40)24-15-13-22(14-16-24)26(39)17-12-21-8-4-2-5-9-21/h2-17,27-28,33H,18-19H2,1H3,(H,35,40)(H,36,41)(H,43,44)
• InChIKey: IEVJHAHICSSTON-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 159.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.69
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 76504464) is 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-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(NC(=O)c3ccc(C(=O)C=Cc4ccccc4)cc3)c3ccccc3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IEVJHAHICSSTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O8S/c1-20(38)45-18-25-19-46-33-28(32(42)37(33)29(25)34(43)44)36-31(41)27(23-10-6-3-7-11-23)35-30(40)24-15-13-22(14-16-24)26(39)17-12-21-8-4-2-5-9-21/h2-17,27-28,33H,18-19H2,1H3,(H,35,40)(H,36,41)(H,43,44).

What are the key properties of 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 639.69 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[[4-(3-phenylprop-2-enoyl)benzoyl]amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 76504464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).