N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide

C40H54N4O4Si — CID 87154233

About N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide

N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide (PubChem CID 87154233) has the molecular formula C40H54N4O4Si and a molecular weight of 682.98 g/mol. Its IUPAC name is N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
• PubChem CID: 87154233
• Molecular Formula: C40H54N4O4Si
• Molecular Weight: 682.98 g/mol
• Exact Mass: 682.39
• IUPAC Name: N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
• SMILES: CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(OCc4ccccc4)c(NC=O)c3)cc2)cc1
• InChI: InChI=1S/C40H54N4O4Si/c1-39(2,3)49(6,7)48-38(32-15-22-37(36(25-32)43-29-45)46-27-31-11-9-8-10-12-31)26-42-24-23-30-13-16-33(17-14-30)44-34-18-20-35(21-19-34)47-28-40(4,5)41/h8-22,25,29,38,42,44H,23-24,26-28,41H2,1-7H3,(H,43,45)/t38-/m0/s1
• InChIKey: WXCASCNNPGTJBZ-LHEWISCISA-N
• XLogP: 8.59
• TPSA: 106.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.98
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?

The IUPAC name of N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide (CID 87154233) is N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide.

What is the SMILES notation for N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?

The canonical SMILES for N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide is CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(OCc4ccccc4)c(NC=O)c3)cc2)cc1.

What is the InChIKey of N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?

The InChIKey is WXCASCNNPGTJBZ-LHEWISCISA-N. The full InChI is InChI=1S/C40H54N4O4Si/c1-39(2,3)49(6,7)48-38(32-15-22-37(36(25-32)43-29-45)46-27-31-11-9-8-10-12-31)26-42-24-23-30-13-16-33(17-14-30)44-34-18-20-35(21-19-34)47-28-40(4,5)41/h8-22,25,29,38,42,44H,23-24,26-28,41H2,1-7H3,(H,43,45)/t38-/m0/s1.

What are the key properties of N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide?

N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide has a molecular weight of 682.98 g/mol, XLogP of 8.59, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide is sourced from PubChem (CID 87154233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).