N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide

C23H44N6O6 — CID 91578842

About N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide

N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide (PubChem CID 91578842) has the molecular formula C23H44N6O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide.

Molecular Properties

• Compound Name: N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide
• PubChem CID: 91578842
• Molecular Formula: C23H44N6O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.33
• IUPAC Name: N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide
• SMILES: CC(N=O)C(C)(C)NCCC(CCNC(=O)COCC(=O)NCC=O)CCNC(C)(C)C(C)N=O
• InChI: InChI=1S/C23H44N6O6/c1-17(28-33)22(3,4)26-11-8-19(9-12-27-23(5,6)18(2)29-34)7-10-24-20(31)15-35-16-21(32)25-13-14-30/h14,17-19,26-27H,7-13,15-16H2,1-6H3,(H,24,31)(H,25,32)
• InChIKey: RQHJPKOQXYVEOR-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 167.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide?

The IUPAC name of N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide (CID 91578842) is N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide.

What is the SMILES notation for N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide?

The canonical SMILES for N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide is CC(N=O)C(C)(C)NCCC(CCNC(=O)COCC(=O)NCC=O)CCNC(C)(C)C(C)N=O.

What is the InChIKey of N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide?

The InChIKey is RQHJPKOQXYVEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O6/c1-17(28-33)22(3,4)26-11-8-19(9-12-27-23(5,6)18(2)29-34)7-10-24-20(31)15-35-16-21(32)25-13-14-30/h14,17-19,26-27H,7-13,15-16H2,1-6H3,(H,24,31)(H,25,32).

What are the key properties of N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide?

N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide has a molecular weight of 500.64 g/mol, XLogP of 1.27, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-methyl-3-nitrosobutan-2-yl)amino]-3-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]pentyl]-2-[2-oxo-2-(2-oxoethylamino)ethoxy]acetamide is sourced from PubChem (CID 91578842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).