N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide

C27H48I2N6O11 — CID 21059341

About N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide

N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide (PubChem CID 21059341) has the molecular formula C27H48I2N6O11 and a molecular weight of 886.52 g/mol. Its IUPAC name is N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide.

Molecular Properties

• Compound Name: N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide
• PubChem CID: 21059341
• Molecular Formula: C27H48I2N6O11
• Molecular Weight: 886.52 g/mol
• Exact Mass: 886.15
• IUPAC Name: N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide
• SMILES: COCCNC(=O)CCC(=O)N(CC(=O)NCCOCCOCCNC(=O)CI)CC(=O)NCCOCCOCCNC(=O)CI
• InChI: InChI=1S/C27H48I2N6O11/c1-42-9-4-30-22(36)2-3-27(41)35(20-25(39)33-7-12-45-16-14-43-10-5-31-23(37)18-28)21-26(40)34-8-13-46-17-15-44-11-6-32-24(38)19-29/h2-21H2,1H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40)
• InChIKey: MVXWXCCZVRDNPZ-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 211.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.52
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide?

The IUPAC name of N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide (CID 21059341) is N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide.

What is the SMILES notation for N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide?

The canonical SMILES for N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide is COCCNC(=O)CCC(=O)N(CC(=O)NCCOCCOCCNC(=O)CI)CC(=O)NCCOCCOCCNC(=O)CI.

What is the InChIKey of N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide?

The InChIKey is MVXWXCCZVRDNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48I2N6O11/c1-42-9-4-30-22(36)2-3-27(41)35(20-25(39)33-7-12-45-16-14-43-10-5-31-23(37)18-28)21-26(40)34-8-13-46-17-15-44-11-6-32-24(38)19-29/h2-21H2,1H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40).

What are the key properties of N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide?

N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide has a molecular weight of 886.52 g/mol, XLogP of -2.24, 30 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-bis[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide is sourced from PubChem (CID 21059341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).