N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide

C29H57N4O4P — CID 135293031

About N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide

N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide (PubChem CID 135293031) has the molecular formula C29H57N4O4P and a molecular weight of 556.77 g/mol. Its IUPAC name is N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide.

Molecular Properties

• Compound Name: N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide
• PubChem CID: 135293031
• Molecular Formula: C29H57N4O4P
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.41
• IUPAC Name: N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC(CNC(=O)C(C)(C)CC(C)(C)C)NC(=O)C(C)(C)CC(C)(C)C
• InChI: InChI=1S/C29H57N4O4P/c1-21(2)33(22(3)4)38(36-17-15-16-30)37-23(32-25(35)29(13,14)20-27(8,9)10)18-31-24(34)28(11,12)19-26(5,6)7/h21-23H,15,17-20H2,1-14H3,(H,31,34)(H,32,35)
• InChIKey: MVEYDBOAIRTGTD-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide?

The IUPAC name of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide (CID 135293031) is N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide.

What is the SMILES notation for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide?

The canonical SMILES for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide is CC(C)N(C(C)C)P(OCCC#N)OC(CNC(=O)C(C)(C)CC(C)(C)C)NC(=O)C(C)(C)CC(C)(C)C.

What is the InChIKey of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide?

The InChIKey is MVEYDBOAIRTGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N4O4P/c1-21(2)33(22(3)4)38(36-17-15-16-30)37-23(32-25(35)29(13,14)20-27(8,9)10)18-31-24(34)28(11,12)19-26(5,6)7/h21-23H,15,17-20H2,1-14H3,(H,31,34)(H,32,35).

What are the key properties of N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide?

N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide has a molecular weight of 556.77 g/mol, XLogP of 6.76, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,2,4,4-tetramethylpentanoylamino)ethyl]-2,2,4,4-tetramethylpentanamide is sourced from PubChem (CID 135293031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).