N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

C44H60N6O4 — CID 160801902

About N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (PubChem CID 160801902) has the molecular formula C44H60N6O4 and a molecular weight of 737.00 g/mol. Its IUPAC name is N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• PubChem CID: 160801902
• Molecular Formula: C44H60N6O4
• Molecular Weight: 737.00 g/mol
• Exact Mass: 736.47
• IUPAC Name: N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• SMILES: CC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CC2CCC1CN2Cc1ccccc1
• InChI: InChI=1S/C44H60N6O4/c1-31(2)24-35(27-41(51)40(26-33-16-8-4-9-17-33)48-43(53)38(46)25-32-14-6-3-7-15-32)42(52)47-39(20-12-13-23-45)44(54)50-30-36-21-22-37(50)29-49(36)28-34-18-10-5-11-19-34/h3-11,14-19,31,35-40H,12-13,20-30,45-46H2,1-2H3,(H,47,52)(H,48,53)
• InChIKey: SDEJPCZPXNTLNK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 150.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.00
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The IUPAC name of N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (CID 160801902) is N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide.

What is the SMILES notation for N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The canonical SMILES for N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is CC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CC2CCC1CN2Cc1ccccc1.

What is the InChIKey of N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The InChIKey is SDEJPCZPXNTLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O4/c1-31(2)24-35(27-41(51)40(26-33-16-8-4-9-17-33)48-43(53)38(46)25-32-14-6-3-7-15-32)42(52)47-39(20-12-13-23-45)44(54)50-30-36-21-22-37(50)29-49(36)28-34-18-10-5-11-19-34/h3-11,14-19,31,35-40H,12-13,20-30,45-46H2,1-2H3,(H,47,52)(H,48,53).

What are the key properties of N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide has a molecular weight of 737.00 g/mol, XLogP of 4.39, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 160801902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).