N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol

C57H78N12O6 — CID 168903713

About N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol

N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol (PubChem CID 168903713) has the molecular formula C57H78N12O6 and a molecular weight of 1027.33 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol
• PubChem CID: 168903713
• Molecular Formula: C57H78N12O6
• Molecular Weight: 1027.33 g/mol
• Exact Mass: 1026.62
• IUPAC Name: N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol
• SMILES: CC(NC(=O)C(CCCNC=O)C(c1cc(N2CCC(CN3CCC(O)CC3)CC2)no1)C(C)C)c1ccc(C#N)cc1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CC(C1)N2c1ccnc(OC2CCC2)c1
• InChI: InChI=1S/C33H48N6O4.C24H30N6O2/c1-23(2)32(29(5-4-14-35-22-40)33(42)36-24(3)27-8-6-25(20-34)7-9-27)30-19-31(37-43-30)39-17-10-26(11-18-39)21-38-15-12-28(41)13-16-38;25-20(19-6-1-2-7-22(19)31)12-21(24(26)27)29-13-16-10-17(14-29)30(16)15-8-9-28-23(11-15)32-18-4-3-5-18/h6-9,19,22-24,26,28-29,32,41H,4-5,10-18,21H2,1-3H3,(H,35,40)(H,36,42);1-2,6-9,11-12,16-18,31H,3-5,10,13-14,25-27H2/b;20-12-
• InChIKey: CLKNVWFBMBLWPR-QFYFAYNPSA-N
• XLogP: 6.05
• TPSA: 261.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.33
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol?

The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol (CID 168903713) is N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol.

What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol?

The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol is CC(NC(=O)C(CCCNC=O)C(c1cc(N2CCC(CN3CCC(O)CC3)CC2)no1)C(C)C)c1ccc(C#N)cc1.NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CC(C1)N2c1ccnc(OC2CCC2)c1.

What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol?

The InChIKey is CLKNVWFBMBLWPR-QFYFAYNPSA-N. The full InChI is InChI=1S/C33H48N6O4.C24H30N6O2/c1-23(2)32(29(5-4-14-35-22-40)33(42)36-24(3)27-8-6-25(20-34)7-9-27)30-19-31(37-43-30)39-17-10-26(11-18-39)21-38-15-12-28(41)13-16-38;25-20(19-6-1-2-7-22(19)31)12-21(24(26)27)29-13-16-10-17(14-29)30(16)15-8-9-28-23(11-15)32-18-4-3-5-18/h6-9,19,22-24,26,28-29,32,41H,4-5,10-18,21H2,1-3H3,(H,35,40)(H,36,42);1-2,6-9,11-12,16-18,31H,3-5,10,13-14,25-27H2/b;20-12-.

What are the key properties of N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol?

N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol has a molecular weight of 1027.33 g/mol, XLogP of 6.05, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-cyanophenyl)ethyl]-2-(3-formamidopropyl)-3-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-4-methylpentanamide;2-[(1Z)-1,4,4-triamino-3-[6-(2-cyclobutyloxy-4-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 168903713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).