3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H27N5O8S — CID 22767767

About 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22767767) has the molecular formula C29H27N5O8S and a molecular weight of 605.63 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22767767
• Molecular Formula: C29H27N5O8S
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.16
• IUPAC Name: 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]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(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccc(CN=[N+]=[N-])cc3)C2SC1
• InChI: InChI=1S/C29H27N5O8S/c1-15(35)41-13-20-14-43-27-23(26(37)34(27)24(20)28(38)39)32-25(36)22(18-7-5-16(6-8-18)12-31-33-30)29(40)42-21-10-9-17-3-2-4-19(17)11-21/h5-11,22-23,27H,2-4,12-14H2,1H3,(H,32,36)(H,38,39)
• InChIKey: YNBVUAOFFGARAU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 188.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22767767) is 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]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-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]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(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccc(CN=[N+]=[N-])cc3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YNBVUAOFFGARAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O8S/c1-15(35)41-13-20-14-43-27-23(26(37)34(27)24(20)28(38)39)32-25(36)22(18-7-5-16(6-8-18)12-31-33-30)29(40)42-21-10-9-17-3-2-4-19(17)11-21/h5-11,22-23,27H,2-4,12-14H2,1H3,(H,32,36)(H,38,39).

What are the key properties of 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 605.63 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22767767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).