2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid

C36H56NO5- — CID 163048227

About 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid

2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid (PubChem CID 163048227) has the molecular formula C36H56NO5- and a molecular weight of 582.85 g/mol. Its IUPAC name is 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
• PubChem CID: 163048227
• Molecular Formula: C36H56NO5-
• Molecular Weight: 582.85 g/mol
• Exact Mass: 582.42
• IUPAC Name: 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid
• SMILES: CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1Cc1ccc(Cc2ccccc2)[n-]1
• InChI: InChI=1S/C36H56NO5/c1-2-3-4-5-11-18-32(38)19-12-6-7-13-20-33(35(40)41)34(39)23-25-36(42)24-14-17-29(36)27-31-22-21-30(37-31)26-28-15-9-8-10-16-28/h8-10,15-16,21-22,29,32-34,38-39,42H,2-7,11-14,17-20,23-27H2,1H3,(H,40,41)/q-1
• InChIKey: MZBBXNZXQZWJDR-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 112.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.85
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The IUPAC name of 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid (CID 163048227) is 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid.

What is the SMILES notation for 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The canonical SMILES for 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid is CCCCCCCC(O)CCCCCCC(C(=O)O)C(O)CCC1(O)CCCC1Cc1ccc(Cc2ccccc2)[n-]1.

What is the InChIKey of 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

The InChIKey is MZBBXNZXQZWJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56NO5/c1-2-3-4-5-11-18-32(38)19-12-6-7-13-20-33(35(40)41)34(39)23-25-36(42)24-14-17-29(36)27-31-22-21-30(37-31)26-28-15-9-8-10-16-28/h8-10,15-16,21-22,29,32-34,38-39,42H,2-7,11-14,17-20,23-27H2,1H3,(H,40,41)/q-1.

What are the key properties of 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid?

2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid has a molecular weight of 582.85 g/mol, XLogP of 7.21, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(5-benzylpyrrol-1-id-2-yl)methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-9-hydroxyhexadecanoic acid is sourced from PubChem (CID 163048227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).