[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate

C26H39N2O8+ — CID 130188379

About [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate

[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate (PubChem CID 130188379) has the molecular formula C26H39N2O8+ and a molecular weight of 507.60 g/mol. Its IUPAC name is [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate.

Molecular Properties

• Compound Name: [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
• PubChem CID: 130188379
• Molecular Formula: C26H39N2O8+
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.27
• IUPAC Name: [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
• SMILES: CCCCC(=O)OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
• InChI: InChI=1S/C26H38N2O8/c1-4-7-12-20(29)33-17-19-23(35-21(30)13-8-5-2)24(36-22(31)14-9-6-3)26(34-19)28-15-10-11-18(16-28)25(27)32/h10-11,15-16,19,23-24,26H,4-9,12-14,17H2,1-3H3,(H-,27,32)/p+1/t19?,23-,24-,26-/m1/s1
• InChIKey: JLLGQTFZFKGDQC-CRTBFVIQSA-O
• XLogP: 2.91
• TPSA: 135.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate?

The IUPAC name of [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate (CID 130188379) is [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate.

What is the SMILES notation for [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate?

The canonical SMILES for [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate is CCCCC(=O)OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC.

What is the InChIKey of [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate?

The InChIKey is JLLGQTFZFKGDQC-CRTBFVIQSA-O. The full InChI is InChI=1S/C26H38N2O8/c1-4-7-12-20(29)33-17-19-23(35-21(30)13-8-5-2)24(36-22(31)14-9-6-3)26(34-19)28-15-10-11-18(16-28)25(27)32/h10-11,15-16,19,23-24,26H,4-9,12-14,17H2,1-3H3,(H-,27,32)/p+1/t19?,23-,24-,26-/m1/s1.

What are the key properties of [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate?

[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate has a molecular weight of 507.60 g/mol, XLogP of 2.91, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 130188379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).