N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide

C56H110N3O5P — CID 10865930

About N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide

N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide (PubChem CID 10865930) has the molecular formula C56H110N3O5P and a molecular weight of 936.49 g/mol. Its IUPAC name is N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
• PubChem CID: 10865930
• Molecular Formula: C56H110N3O5P
• Molecular Weight: 936.49 g/mol
• Exact Mass: 935.82
• IUPAC Name: N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
• InChI: InChI=1S/C56H110N3O5P/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-46-54(60)58-52(49-62-65(61-48-44-47-57)59(50(3)4)51(5)6)55-53(63-56(7,8)64-55)45-42-40-38-36-34-22-20-18-16-14-12-10-2/h50-53,55H,9-46,48-49H2,1-8H3,(H,58,60)/t52-,53+,55-,65?/m0/s1
• InChIKey: YBWJURAKRSXKAB-MEVVHYTCSA-N
• XLogP: 17.76
• TPSA: 93.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.49
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide?

The IUPAC name of N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide (CID 10865930) is N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide.

What is the SMILES notation for N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide?

The canonical SMILES for N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC.

What is the InChIKey of N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide?

The InChIKey is YBWJURAKRSXKAB-MEVVHYTCSA-N. The full InChI is InChI=1S/C56H110N3O5P/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-46-54(60)58-52(49-62-65(61-48-44-47-57)59(50(3)4)51(5)6)55-53(63-56(7,8)64-55)45-42-40-38-36-34-22-20-18-16-14-12-10-2/h50-53,55H,9-46,48-49H2,1-8H3,(H,58,60)/t52-,53+,55-,65?/m0/s1.

What are the key properties of N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide?

N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide has a molecular weight of 936.49 g/mol, XLogP of 17.76, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]hexacosanamide is sourced from PubChem (CID 10865930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).