[(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate

C28H25N2O7+ — CID 146565008

About [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate (PubChem CID 146565008) has the molecular formula C28H25N2O7+ and a molecular weight of 501.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate
• PubChem CID: 146565008
• Molecular Formula: C28H25N2O7+
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.17
• IUPAC Name: [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate
• SMILES: C#CCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1
• InChI: InChI=1S/C28H24N2O7/c1-2-16-34-24-23(37-28(33)20-12-7-4-8-13-20)22(18-35-27(32)19-10-5-3-6-11-19)36-26(24)30-15-9-14-21(17-30)25(29)31/h1,3-15,17,22-24,26H,16,18H2,(H-,29,31)/p+1/t22-,23-,24-,26-/m1/s1
• InChIKey: IZCTZTMFYHIGNM-PMHJDTQVSA-O
• XLogP: 2.07
• TPSA: 118.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate (CID 146565008) is [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate is C#CCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.

What is the InChIKey of [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate?

The InChIKey is IZCTZTMFYHIGNM-PMHJDTQVSA-O. The full InChI is InChI=1S/C28H24N2O7/c1-2-16-34-24-23(37-28(33)20-12-7-4-8-13-20)22(18-35-27(32)19-10-5-3-6-11-19)36-26(24)30-15-9-14-21(17-30)25(29)31/h1,3-15,17,22-24,26H,16,18H2,(H-,29,31)/p+1/t22-,23-,24-,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate has a molecular weight of 501.52 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 146565008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).