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

C39H44N4O5 — CID 58815853

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

4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 58815853) has the molecular formula C39H44N4O5 and a molecular weight of 648.80 g/mol. Its IUPAC name is 4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid
• PubChem CID: 58815853
• Molecular Formula: C39H44N4O5
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.33
• IUPAC Name: 4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid
• SMILES: C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCN(Cc4ccc(C(=O)O)cc4)CC3)c2)[C@@H](C)CN1Cc1cccc(O)c1
• InChI: InChI=1S/C39H44N4O5/c1-27-24-43(28(2)23-42(27)26-30-6-3-10-35(44)20-30)37(33-8-5-11-36(45)22-33)32-7-4-9-34(21-32)38(46)41-18-16-40(17-19-41)25-29-12-14-31(15-13-29)39(47)48/h3-15,20-22,27-28,37,44-45H,16-19,23-26H2,1-2H3,(H,47,48)/t27-,28+,37-/m1/s1
• InChIKey: LQNYSSRZJBWQPM-UBISDZRYSA-N
• XLogP: 5.44
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid (CID 58815853) is 4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCN(Cc4ccc(C(=O)O)cc4)CC3)c2)[C@@H](C)CN1Cc1cccc(O)c1.

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

The InChIKey is LQNYSSRZJBWQPM-UBISDZRYSA-N. The full InChI is InChI=1S/C39H44N4O5/c1-27-24-43(28(2)23-42(27)26-30-6-3-10-35(44)20-30)37(33-8-5-11-36(45)22-33)32-7-4-9-34(21-32)38(46)41-18-16-40(17-19-41)25-29-12-14-31(15-13-29)39(47)48/h3-15,20-22,27-28,37,44-45H,16-19,23-26H2,1-2H3,(H,47,48)/t27-,28+,37-/m1/s1.

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

4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 648.80 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[(R)-(3-hydroxyphenyl)-[(2S,5R)-4-[(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58815853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).