2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid

C30H52N2O5 — CID 162791423

About 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid

2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid (PubChem CID 162791423) has the molecular formula C30H52N2O5 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
• PubChem CID: 162791423
• Molecular Formula: C30H52N2O5
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.39
• IUPAC Name: 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
• SMILES: CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCC(Cc2ccnc(N)c2)C1
• InChI: InChI=1S/C30H52N2O5/c1-2-3-4-5-8-11-25(33)12-9-6-7-10-13-26(29(35)36)27(34)15-18-30(37)17-14-24(22-30)20-23-16-19-32-28(31)21-23/h16,19,21,24-27,33-34,37H,2-15,17-18,20,22H2,1H3,(H2,31,32)(H,35,36)
• InChIKey: FCVOYXLZDZTCOC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 136.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The IUPAC name of 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid (CID 162791423) is 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid.

What is the SMILES notation for 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The canonical SMILES for 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid is CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCC(Cc2ccnc(N)c2)C1.

What is the InChIKey of 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The InChIKey is FCVOYXLZDZTCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O5/c1-2-3-4-5-8-11-25(33)12-9-6-7-10-13-26(29(35)36)27(34)15-18-30(37)17-14-24(22-30)20-23-16-19-32-28(31)21-23/h16,19,21,24-27,33-34,37H,2-15,17-18,20,22H2,1H3,(H2,31,32)(H,35,36).

What are the key properties of 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid has a molecular weight of 520.76 g/mol, XLogP of 5.64, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(2-amino-4-pyridinyl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid is sourced from PubChem (CID 162791423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).