N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide

C26H40N4O5 — CID 156883056

About N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide

N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide (PubChem CID 156883056) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide.

Molecular Properties

• Compound Name: N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide
• PubChem CID: 156883056
• Molecular Formula: C26H40N4O5
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.30
• IUPAC Name: N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide
• SMILES: CCCC(C(=O)NC=O)N(C)Cc1c(C#CCCOCCNCCOCCNC)cccc1C=O
• InChI: InChI=1S/C26H40N4O5/c1-4-8-25(26(33)29-21-32)30(3)19-24-22(10-7-11-23(24)20-31)9-5-6-15-34-17-13-28-14-18-35-16-12-27-2/h7,10-11,20-21,25,27-28H,4,6,8,12-19H2,1-3H3,(H,29,32,33)
• InChIKey: RYWUZYSSARVZNZ-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide?

The IUPAC name of N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide (CID 156883056) is N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide.

What is the SMILES notation for N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide?

The canonical SMILES for N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide is CCCC(C(=O)NC=O)N(C)Cc1c(C#CCCOCCNCCOCCNC)cccc1C=O.

What is the InChIKey of N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide?

The InChIKey is RYWUZYSSARVZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-4-8-25(26(33)29-21-32)30(3)19-24-22(10-7-11-23(24)20-31)9-5-6-15-34-17-13-28-14-18-35-16-12-27-2/h7,10-11,20-21,25,27-28H,4,6,8,12-19H2,1-3H3,(H,29,32,33).

What are the key properties of N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide?

N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide has a molecular weight of 488.63 g/mol, XLogP of 0.96, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-formyl-2-[[2-formyl-6-[4-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]but-1-ynyl]phenyl]methyl-methylamino]pentanamide is sourced from PubChem (CID 156883056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).