N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide

C34H46N4O9 — CID 170639881

About N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide

N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide (PubChem CID 170639881) has the molecular formula C34H46N4O9 and a molecular weight of 654.76 g/mol. Its IUPAC name is N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide
• PubChem CID: 170639881
• Molecular Formula: C34H46N4O9
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.33
• IUPAC Name: N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide
• SMILES: C=C(CCC(C)N1C(=O)c2cccc(NCCCCNC(=O)COCCOCCOCCOc3ccc(CO)cc3)c2C1=O)NC=O
• InChI: InChI=1S/C34H46N4O9/c1-25(37-24-40)8-9-26(2)38-33(42)29-6-5-7-30(32(29)34(38)43)35-14-3-4-15-36-31(41)23-46-19-18-44-16-17-45-20-21-47-28-12-10-27(22-39)11-13-28/h5-7,10-13,24,26,35,39H,1,3-4,8-9,14-23H2,2H3,(H,36,41)(H,37,40)
• InChIKey: DFBVGGUJGYIDDT-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide?

The IUPAC name of N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide (CID 170639881) is N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide.

What is the SMILES notation for N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide?

The canonical SMILES for N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide is C=C(CCC(C)N1C(=O)c2cccc(NCCCCNC(=O)COCCOCCOCCOc3ccc(CO)cc3)c2C1=O)NC=O.

What is the InChIKey of N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide?

The InChIKey is DFBVGGUJGYIDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O9/c1-25(37-24-40)8-9-26(2)38-33(42)29-6-5-7-30(32(29)34(38)43)35-14-3-4-15-36-31(41)23-46-19-18-44-16-17-45-20-21-47-28-12-10-27(22-39)11-13-28/h5-7,10-13,24,26,35,39H,1,3-4,8-9,14-23H2,2H3,(H,36,41)(H,37,40).

What are the key properties of N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide?

N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide has a molecular weight of 654.76 g/mol, XLogP of 2.64, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 170639881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).