2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

C32H58N2O6 — CID 163152756

About 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid

2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 163152756) has the molecular formula C32H58N2O6 and a molecular weight of 566.82 g/mol. Its IUPAC name is 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 163152756
• Molecular Formula: C32H58N2O6
• Molecular Weight: 566.82 g/mol
• Exact Mass: 566.43
• IUPAC Name: 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-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)CC2O)C(O)C1
• InChI: InChI=1S/C32H58N2O6/c1-2-3-5-8-22-11-12-25(28(36)18-22)9-6-4-7-10-26(31(38)39)27(35)13-15-32(40)21-24(19-29(32)37)17-23-14-16-34-30(33)20-23/h11-12,22-30,34-37,40H,2-10,13-21,33H2,1H3,(H,38,39)
• InChIKey: DIWUUZJBFZEEMN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 156.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.82
LogP ≤ 5	4.09
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-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 163152756) is 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

What is the SMILES notation for 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The canonical SMILES for 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-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)CC2O)C(O)C1.

What is the InChIKey of 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The InChIKey is DIWUUZJBFZEEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O6/c1-2-3-5-8-22-11-12-25(28(36)18-22)9-6-4-7-10-26(31(38)39)27(35)13-15-32(40)21-24(19-29(32)37)17-23-14-16-34-30(33)20-23/h11-12,22-30,34-37,40H,2-10,13-21,33H2,1H3,(H,38,39).

What are the key properties of 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 566.82 g/mol, XLogP of 4.09, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2-aminopiperidin-4-yl)methyl]-1,2-dihydroxycyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 163152756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).