2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

C41H62N3O5- — CID 162794155

About 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 162794155) has the molecular formula C41H62N3O5- and a molecular weight of 676.96 g/mol. Its IUPAC name is 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 162794155
• Molecular Formula: C41H62N3O5-
• Molecular Weight: 676.96 g/mol
• Exact Mass: 676.47
• IUPAC Name: 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• SMILES: CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)C2CCC3C(Cc4ccnc(N)c4)CC(Cc4cc(CC)c[n-]4)C3(O)C2)C(O)C1
• InChI: InChI=1S/C41H62N3O5/c1-3-5-7-10-28-13-14-30(37(45)21-28)11-8-6-9-12-35(40(47)48)39(46)31-15-16-36-32(19-29-17-18-43-38(42)22-29)23-33(41(36,49)25-31)24-34-20-27(4-2)26-44-34/h13-14,17-18,20,22,26,28,30-33,35-37,39,45-46,49H,3-12,15-16,19,21,23-25H2,1-2H3,(H2,42,43)(H,47,48)/q-1
• InChIKey: JYFFCCGCLWOQNE-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 151.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.96
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 162794155) is 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

What is the SMILES notation for 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The canonical SMILES for 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)C2CCC3C(Cc4ccnc(N)c4)CC(Cc4cc(CC)c[n-]4)C3(O)C2)C(O)C1.

What is the InChIKey of 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The InChIKey is JYFFCCGCLWOQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N3O5/c1-3-5-7-10-28-13-14-30(37(45)21-28)11-8-6-9-12-35(40(47)48)39(46)31-15-16-36-32(19-29-17-18-43-38(42)22-29)23-33(41(36,49)25-31)24-34-20-27(4-2)26-44-34/h13-14,17-18,20,22,26,28,30-33,35-37,39,45-46,49H,3-12,15-16,19,21,23-25H2,1-2H3,(H2,42,43)(H,47,48)/q-1.

What are the key properties of 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 676.96 g/mol, XLogP of 6.90, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2-amino-4-pyridinyl)methyl]-3-[(4-ethylpyrrol-1-id-2-yl)methyl]-3a-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-hydroxymethyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 162794155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).