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

C30H40N4O4 — CID 126739899

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

2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid (PubChem CID 126739899) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid
• PubChem CID: 126739899
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: 2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid
• SMILES: CCC(c1ccccc1C(=O)O)N1C[C@@H](C)N(C(=O)c2cccc(CN3CCN(C(C)=O)CC3)c2)[C@@H](C)C1
• InChI: InChI=1S/C30H40N4O4/c1-5-28(26-11-6-7-12-27(26)30(37)38)33-18-21(2)34(22(3)19-33)29(36)25-10-8-9-24(17-25)20-31-13-15-32(16-14-31)23(4)35/h6-12,17,21-22,28H,5,13-16,18-20H2,1-4H3,(H,37,38)/t21-,22+,28?
• InChIKey: PBFPUDGMIIKKNA-UXCHGGSFSA-N
• XLogP: 3.73
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid (CID 126739899) is 2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid.

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

The canonical SMILES for 2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid is CCC(c1ccccc1C(=O)O)N1C[C@@H](C)N(C(=O)c2cccc(CN3CCN(C(C)=O)CC3)c2)[C@@H](C)C1.

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

The InChIKey is PBFPUDGMIIKKNA-UXCHGGSFSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-5-28(26-11-6-7-12-27(26)30(37)38)33-18-21(2)34(22(3)19-33)29(36)25-10-8-9-24(17-25)20-31-13-15-32(16-14-31)23(4)35/h6-12,17,21-22,28H,5,13-16,18-20H2,1-4H3,(H,37,38)/t21-,22+,28?.

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

2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid has a molecular weight of 520.67 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3R,5S)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 126739899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).