3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H33N5O9S — CID 146477309

About 3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 146477309) has the molecular formula C24H33N5O9S and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 146477309
• Molecular Formula: C24H33N5O9S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.20
• IUPAC Name: 3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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(COCC3CO3)nn2)N2C(=O)C(NC(=O)OC(C)(C)C)C2SC1
• InChI: InChI=1S/C24H33N5O9S/c1-14(30)36-9-15-13-39-21-18(25-23(33)38-24(2,3)4)20(31)29(21)19(15)22(32)35-7-5-6-28-8-16(26-27-28)10-34-11-17-12-37-17/h8,17-18,21H,5-7,9-13H2,1-4H3,(H,25,33)
• InChIKey: OHKYQJFSCNTQIO-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 163.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 146477309) is 3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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(COCC3CO3)nn2)N2C(=O)C(NC(=O)OC(C)(C)C)C2SC1.

What is the InChIKey of 3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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 OHKYQJFSCNTQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O9S/c1-14(30)36-9-15-13-39-21-18(25-23(33)38-24(2,3)4)20(31)29(21)19(15)22(32)35-7-5-6-28-8-16(26-27-28)10-34-11-17-12-37-17/h8,17-18,21H,5-7,9-13H2,1-4H3,(H,25,33).

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

3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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 567.62 g/mol, XLogP of 0.75, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(oxiran-2-ylmethoxymethyl)triazol-1-yl]propyl 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 146477309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).