2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

C48H69N3O6 — CID 162860259

About 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 162860259) has the molecular formula C48H69N3O6 and a molecular weight of 784.09 g/mol. Its IUPAC name is 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 162860259
• Molecular Formula: C48H69N3O6
• Molecular Weight: 784.09 g/mol
• Exact Mass: 783.52
• IUPAC Name: 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• SMILES: CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(C3(c4ccnc(N)c4)CCCC3)CC2Cc2cc(Cc3ccc(O)cc3)c[nH]2)C(O)C1
• InChI: InChI=1S/C48H69N3O6/c1-2-3-5-10-33-13-16-36(44(54)27-33)11-6-4-7-12-42(46(55)56)43(53)19-23-48(57)31-39(47(21-8-9-22-47)37-20-24-50-45(49)30-37)28-38(48)29-40-26-35(32-51-40)25-34-14-17-41(52)18-15-34/h13-18,20,24,26,30,32-33,36,38-39,42-44,51-54,57H,2-12,19,21-23,25,27-29,31H2,1H3,(H2,49,50)(H,55,56)
• InChIKey: VQOVRQJHJKKVAG-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 172.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.09
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 162860259) is 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

What is the SMILES notation for 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The canonical SMILES for 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(C3(c4ccnc(N)c4)CCCC3)CC2Cc2cc(Cc3ccc(O)cc3)c[nH]2)C(O)C1.

What is the InChIKey of 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The InChIKey is VQOVRQJHJKKVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69N3O6/c1-2-3-5-10-33-13-16-36(44(54)27-33)11-6-4-7-12-42(46(55)56)43(53)19-23-48(57)31-39(47(21-8-9-22-47)37-20-24-50-45(49)30-37)28-38(48)29-40-26-35(32-51-40)25-34-14-17-41(52)18-15-34/h13-18,20,24,26,30,32-33,36,38-39,42-44,51-54,57H,2-12,19,21-23,25,27-29,31H2,1H3,(H2,49,50)(H,55,56).

What are the key properties of 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 784.09 g/mol, XLogP of 9.03, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[1-(2-amino-4-pyridinyl)cyclopentyl]-1-hydroxy-2-[[4-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 162860259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).