4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid

C32H47N5O7 — CID 143294606

About 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid

4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 143294606) has the molecular formula C32H47N5O7 and a molecular weight of 613.76 g/mol. Its IUPAC name is 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 143294606
• Molecular Formula: C32H47N5O7
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.35
• IUPAC Name: 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid
• SMILES: CNc1ccccc1CCN(C=O)C1CCN(C(=O)OCC(=O)N2CCC(C3CCN(C(=O)CCC(=O)O)CC3)CC2)CC1
• InChI: InChI=1S/C32H47N5O7/c1-33-28-5-3-2-4-26(28)12-19-37(23-38)27-13-20-36(21-14-27)32(43)44-22-30(40)35-17-10-25(11-18-35)24-8-15-34(16-9-24)29(39)6-7-31(41)42/h2-5,23-25,27,33H,6-22H2,1H3,(H,41,42)
• InChIKey: TXVSKCJNWHHDON-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 139.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid (CID 143294606) is 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid is CNc1ccccc1CCN(C=O)C1CCN(C(=O)OCC(=O)N2CCC(C3CCN(C(=O)CCC(=O)O)CC3)CC2)CC1.

What is the InChIKey of 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid?

The InChIKey is TXVSKCJNWHHDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O7/c1-33-28-5-3-2-4-26(28)12-19-37(23-38)27-13-20-36(21-14-27)32(43)44-22-30(40)35-17-10-25(11-18-35)24-8-15-34(16-9-24)29(39)6-7-31(41)42/h2-5,23-25,27,33H,6-22H2,1H3,(H,41,42).

What are the key properties of 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid?

4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 613.76 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 143294606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).