3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H27N5O8S — CID 146477209

About 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 146477209) has the molecular formula C21H27N5O8S and a molecular weight of 509.54 g/mol. Its IUPAC name is 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 146477209
• Molecular Formula: C21H27N5O8S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.16
• IUPAC Name: 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OCCCn2cc(C=O)nn2)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]2SC1
• InChI: InChI=1S/C21H27N5O8S/c1-12(28)33-10-13-11-35-18-15(22-20(31)34-21(2,3)4)17(29)26(18)16(13)19(30)32-7-5-6-25-8-14(9-27)23-24-25/h8-9,15,18H,5-7,10-11H2,1-4H3,(H,22,31)/t15-,18-/m1/s1
• InChIKey: NJRCCXMFDPIJFZ-CRAIPNDOSA-N
• XLogP: 0.65
• TPSA: 159.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 146477209) is 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OCCCn2cc(C=O)nn2)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]2SC1.

What is the InChIKey of 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NJRCCXMFDPIJFZ-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H27N5O8S/c1-12(28)33-10-13-11-35-18-15(22-20(31)34-21(2,3)4)17(29)26(18)16(13)19(30)32-7-5-6-25-8-14(9-27)23-24-25/h8-9,15,18H,5-7,10-11H2,1-4H3,(H,22,31)/t15-,18-/m1/s1.

What are the key properties of 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 0.65, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-formyltriazol-1-yl)propyl (6R,7R)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 146477209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).