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

C35H64N2O6 — CID 163181587

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

2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (PubChem CID 163181587) has the molecular formula C35H64N2O6 and a molecular weight of 608.91 g/mol. Its IUPAC name is 2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid
• PubChem CID: 163181587
• Molecular Formula: C35H64N2O6
• Molecular Weight: 608.91 g/mol
• Exact Mass: 608.48
• IUPAC Name: 2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)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(CCCO)C(CC3CCNC(N)C3)C2)C(O)C1
• InChI: InChI=1S/C35H64N2O6/c1-2-3-5-9-25-13-14-27(32(40)21-25)10-6-4-7-12-30(34(41)42)31(39)15-17-35(43)23-28(11-8-19-38)29(24-35)20-26-16-18-37-33(36)22-26/h13-14,25-33,37-40,43H,2-12,15-24,36H2,1H3,(H,41,42)
• InChIKey: HNOBWYQKXBQVNL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 156.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.91
LogP ≤ 5	5.12
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-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid?

The IUPAC name of 2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid (CID 163181587) is 2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid.

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

The canonical SMILES for 2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)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(CCCO)C(CC3CCNC(N)C3)C2)C(O)C1.

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

The InChIKey is HNOBWYQKXBQVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N2O6/c1-2-3-5-9-25-13-14-27(32(40)21-25)10-6-4-7-12-30(34(41)42)31(39)15-17-35(43)23-28(11-8-19-38)29(24-35)20-26-16-18-37-33(36)22-26/h13-14,25-33,37-40,43H,2-12,15-24,36H2,1H3,(H,41,42).

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

2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid has a molecular weight of 608.91 g/mol, XLogP of 5.12, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(2-aminopiperidin-4-yl)methyl]-1-hydroxy-4-(3-hydroxypropyl)cyclopentyl]-1-hydroxypropyl]-7-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)heptanoic acid is sourced from PubChem (CID 163181587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).