N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

C43H58N6O4 — CID 157273892

About N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (PubChem CID 157273892) has the molecular formula C43H58N6O4 and a molecular weight of 722.98 g/mol. Its IUPAC name is N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• PubChem CID: 157273892
• Molecular Formula: C43H58N6O4
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.45
• IUPAC Name: N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-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)N1CC2CC1CN2Cc1ccccc1
• InChI: InChI=1S/C43H58N6O4/c1-30(2)22-34(25-40(50)39(24-32-16-8-4-9-17-32)47-42(52)37(45)23-31-14-6-3-7-15-31)41(51)46-38(20-12-13-21-44)43(53)49-29-35-26-36(49)28-48(35)27-33-18-10-5-11-19-33/h3-11,14-19,30,34-39H,12-13,20-29,44-45H2,1-2H3,(H,46,51)(H,47,52)
• InChIKey: AYVZPECNGXOHGN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 150.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	4.00
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[2.2.1]heptan-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[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (CID 157273892) is N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-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[2.2.1]heptan-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)N1CC2CC1CN2Cc1ccccc1.

What is the InChIKey of N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The InChIKey is AYVZPECNGXOHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N6O4/c1-30(2)22-34(25-40(50)39(24-32-16-8-4-9-17-32)47-42(52)37(45)23-31-14-6-3-7-15-31)41(51)46-38(20-12-13-21-44)43(53)49-29-35-26-36(49)28-48(35)27-33-18-10-5-11-19-33/h3-11,14-19,30,34-39H,12-13,20-29,44-45H2,1-2H3,(H,46,51)(H,47,52).

What are the key properties of N-[6-amino-1-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-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[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide has a molecular weight of 722.98 g/mol, XLogP of 4.00, 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[2.2.1]heptan-2-yl)-1-oxohexan-2-yl]-5-[(2-amino-3-phenylpropanoyl)amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 157273892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).