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

C48H74N3O6- — CID 162794126

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

2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 162794126) has the molecular formula C48H74N3O6- and a molecular weight of 789.13 g/mol. Its IUPAC name is 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 162794126
• Molecular Formula: C48H74N3O6-
• Molecular Weight: 789.13 g/mol
• Exact Mass: 788.56
• IUPAC Name: 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-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(Cc3ccnc(N)c3)CC2Cc2cc(C(C)CC(C)C3CCC(=O)CC3)c[n-]2)C(O)C1
• InChI: InChI=1S/C48H74N3O6/c1-4-5-7-10-34-13-14-38(45(54)26-34)11-8-6-9-12-43(47(55)56)44(53)19-21-48(57)30-36(24-35-20-22-50-46(49)27-35)25-40(48)29-41-28-39(31-51-41)33(3)23-32(2)37-15-17-42(52)18-16-37/h13-14,20,22,27-28,31-34,36-38,40,43-45,53-54,57H,4-12,15-19,21,23-26,29-30H2,1-3H3,(H2,49,50)(H,55,56)/q-1
• InChIKey: DGRBVLCGVDDXOM-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 168.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.13
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	5
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]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 162794126) is 2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-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-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-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]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-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(Cc3ccnc(N)c3)CC2Cc2cc(C(C)CC(C)C3CCC(=O)CC3)c[n-]2)C(O)C1.

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

The InChIKey is DGRBVLCGVDDXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N3O6/c1-4-5-7-10-34-13-14-38(45(54)26-34)11-8-6-9-12-43(47(55)56)44(53)19-21-48(57)30-36(24-35-20-22-50-46(49)27-35)25-40(48)29-41-28-39(31-51-41)33(3)23-32(2)37-15-17-42(52)18-16-37/h13-14,20,22,27-28,31-34,36-38,40,43-45,53-54,57H,4-12,15-19,21,23-26,29-30H2,1-3H3,(H2,49,50)(H,55,56)/q-1.

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

2-[3-[4-[(2-amino-4-pyridinyl)methyl]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 789.13 g/mol, XLogP of 8.98, 23 rotatable bonds, 5 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]-1-hydroxy-2-[[4-[4-(4-oxocyclohexyl)pentan-2-yl]pyrrol-1-id-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 162794126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).