3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

C31H48N4O12 — CID 145229617

About 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide

3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (PubChem CID 145229617) has the molecular formula C31H48N4O12 and a molecular weight of 668.74 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
• PubChem CID: 145229617
• Molecular Formula: C31H48N4O12
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.33
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
• SMILES: CNC(=O)C(CCC=O)N(C=O)C(=O)c1cccc(OCC(=O)NCCOCCOCCOCCOCCOCCNC(C)=O)c1C
• InChI: InChI=1S/C31H48N4O12/c1-24-26(31(41)35(23-37)27(7-5-11-36)30(40)32-3)6-4-8-28(24)47-22-29(39)34-10-13-43-15-17-45-19-21-46-20-18-44-16-14-42-12-9-33-25(2)38/h4,6,8,11,23,27H,5,7,9-10,12-22H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)
• InChIKey: RSGKJOLAXROQDC-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 197.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide (CID 145229617) is 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is CNC(=O)C(CCC=O)N(C=O)C(=O)c1cccc(OCC(=O)NCCOCCOCCOCCOCCOCCNC(C)=O)c1C.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

The InChIKey is RSGKJOLAXROQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O12/c1-24-26(31(41)35(23-37)27(7-5-11-36)30(40)32-3)6-4-8-28(24)47-22-29(39)34-10-13-43-15-17-45-19-21-46-20-18-44-16-14-42-12-9-33-25(2)38/h4,6,8,11,23,27H,5,7,9-10,12-22H2,1-3H3,(H,32,40)(H,33,38)(H,34,39).

What are the key properties of 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide?

3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide has a molecular weight of 668.74 g/mol, XLogP of -0.60, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide is sourced from PubChem (CID 145229617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).