3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H22N4O6S — CID 88799972

About 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88799972) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88799972
• Molecular Formula: C23H22N4O6S
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.13
• IUPAC Name: 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C#CC(N)(Cc1c[nH]c2ccccc12)C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12
• InChI: InChI=1S/C23H22N4O6S/c1-3-23(24,8-13-9-25-16-7-5-4-6-15(13)16)22(32)26-17-19(29)27-18(21(30)31)14(10-33-12(2)28)11-34-20(17)27/h1,4-7,9,17,20,25H,8,10-11,24H2,2H3,(H,26,32)(H,30,31)
• InChIKey: HIILZHNEFMSSRI-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 154.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88799972) is 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C#CC(N)(Cc1c[nH]c2ccccc12)C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HIILZHNEFMSSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-3-23(24,8-13-9-25-16-7-5-4-6-15(13)16)22(32)26-17-19(29)27-18(21(30)31)14(10-33-12(2)28)11-34-20(17)27/h1,4-7,9,17,20,25H,8,10-11,24H2,2H3,(H,26,32)(H,30,31).

What are the key properties of 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 482.52 g/mol, XLogP of 0.34, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[2-amino-2-(1H-indol-3-ylmethyl)but-3-ynoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88799972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).