2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

C41H64N3O6- — CID 162791847

About 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 162791847) has the molecular formula C41H64N3O6- and a molecular weight of 694.98 g/mol. Its IUPAC name is 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 162791847
• Molecular Formula: C41H64N3O6-
• Molecular Weight: 694.98 g/mol
• Exact Mass: 694.48
• IUPAC Name: 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-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(Cc3ccnc(N)c3)CC2Cc2cc(CC)c(CCO)[n-]2)C(O)C1
• InChI: InChI=1S/C41H64N3O6/c1-3-5-7-10-28-13-14-32(38(47)23-28)11-8-6-9-12-35(40(48)49)37(46)15-18-41(50)27-30(21-29-16-19-43-39(42)24-29)22-33(41)26-34-25-31(4-2)36(44-34)17-20-45/h13-14,16,19,24-25,28,30,32-33,35,37-38,45-47,50H,3-12,15,17-18,20-23,26-27H2,1-2H3,(H2,42,43)(H,48,49)/q-1
• InChIKey: LOLDANMJBPPSPW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 171.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.98
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	6
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-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 162791847) is 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

What is the SMILES notation for 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The canonical SMILES for 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-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(Cc3ccnc(N)c3)CC2Cc2cc(CC)c(CCO)[n-]2)C(O)C1.

What is the InChIKey of 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The InChIKey is LOLDANMJBPPSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N3O6/c1-3-5-7-10-28-13-14-32(38(47)23-28)11-8-6-9-12-35(40(48)49)37(46)15-18-41(50)27-30(21-29-16-19-43-39(42)24-29)22-33(41)26-34-25-31(4-2)36(44-34)17-20-45/h13-14,16,19,24-25,28,30,32-33,35,37-38,45-47,50H,3-12,15,17-18,20-23,26-27H2,1-2H3,(H2,42,43)(H,48,49)/q-1.

What are the key properties of 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 694.98 g/mol, XLogP of 6.19, 22 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-2-[[4-ethyl-5-(2-hydroxyethyl)pyrrol-1-id-2-yl]methyl]-1-hydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 162791847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).