6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid

C37H48N4O4 — CID 70904014

About 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid

6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid (PubChem CID 70904014) has the molecular formula C37H48N4O4 and a molecular weight of 612.82 g/mol. Its IUPAC name is 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
• PubChem CID: 70904014
• Molecular Formula: C37H48N4O4
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.37
• IUPAC Name: 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
• SMILES: C[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCCCCC(=O)O)CC3)c2)[C@@H](C)CN1Cc1ccccc1
• InChI: InChI=1S/C37H48N4O4/c1-28-26-41(29(2)25-40(28)27-30-11-5-3-6-12-30)36(32-14-10-16-34(42)24-32)31-13-9-15-33(23-31)37(45)39-21-19-38(20-22-39)18-8-4-7-17-35(43)44/h3,5-6,9-16,23-24,28-29,36,42H,4,7-8,17-22,25-27H2,1-2H3,(H,43,44)/t28-,29+,36?/m1/s1
• InChIKey: XCSCCWXAVOWKTH-IGOVJOMASA-N
• XLogP: 5.48
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid?

The IUPAC name of 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid (CID 70904014) is 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid.

What is the SMILES notation for 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid?

The canonical SMILES for 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid is C[C@@H]1CN(C(c2cccc(O)c2)c2cccc(C(=O)N3CCN(CCCCCC(=O)O)CC3)c2)[C@@H](C)CN1Cc1ccccc1.

What is the InChIKey of 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid?

The InChIKey is XCSCCWXAVOWKTH-IGOVJOMASA-N. The full InChI is InChI=1S/C37H48N4O4/c1-28-26-41(29(2)25-40(28)27-30-11-5-3-6-12-30)36(32-14-10-16-34(42)24-32)31-13-9-15-33(23-31)37(45)39-21-19-38(20-22-39)18-8-4-7-17-35(43)44/h3,5-6,9-16,23-24,28-29,36,42H,4,7-8,17-22,25-27H2,1-2H3,(H,43,44)/t28-,29+,36?/m1/s1.

What are the key properties of 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid?

6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid has a molecular weight of 612.82 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid is sourced from PubChem (CID 70904014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).