2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid

C41H61N5O8 — CID 176576344

About 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid

2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid (PubChem CID 176576344) has the molecular formula C41H61N5O8 and a molecular weight of 751.97 g/mol. Its IUPAC name is 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid
• PubChem CID: 176576344
• Molecular Formula: C41H61N5O8
• Molecular Weight: 751.97 g/mol
• Exact Mass: 751.45
• IUPAC Name: 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid
• SMILES: CCOc1cc(OC)ccc1CN(CC(=O)N1CCCC(c2cccc(C(=O)N3CCN(CC4CCN(CC(=O)O)CC4)CC3)c2)C1)C(C)(C)C.O=CO
• InChI: InChI=1S/C40H59N5O6.CH2O2/c1-6-51-36-24-35(50-5)13-12-34(36)27-45(40(2,3)4)28-37(46)44-16-8-11-33(26-44)31-9-7-10-32(23-31)39(49)43-21-19-42(20-22-43)25-30-14-17-41(18-15-30)29-38(47)48;2-1-3/h7,9-10,12-13,23-24,30,33H,6,8,11,14-22,25-29H2,1-5H3,(H,47,48);1H,(H,2,3)
• InChIKey: CJVKERDNGYAGOV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 143.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.97
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid?

The IUPAC name of 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid (CID 176576344) is 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid.

What is the SMILES notation for 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid?

The canonical SMILES for 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid is CCOc1cc(OC)ccc1CN(CC(=O)N1CCCC(c2cccc(C(=O)N3CCN(CC4CCN(CC(=O)O)CC4)CC3)c2)C1)C(C)(C)C.O=CO.

What is the InChIKey of 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid?

The InChIKey is CJVKERDNGYAGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N5O6.CH2O2/c1-6-51-36-24-35(50-5)13-12-34(36)27-45(40(2,3)4)28-37(46)44-16-8-11-33(26-44)31-9-7-10-32(23-31)39(49)43-21-19-42(20-22-43)25-30-14-17-41(18-15-30)29-38(47)48;2-1-3/h7,9-10,12-13,23-24,30,33H,6,8,11,14-22,25-29H2,1-5H3,(H,47,48);1H,(H,2,3).

What are the key properties of 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid?

2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid has a molecular weight of 751.97 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-[1-[2-[tert-butyl-[(2-ethoxy-4-methoxyphenyl)methyl]amino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;formic acid is sourced from PubChem (CID 176576344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).