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

C36H53N7O4 — CID 145186008

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

N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 145186008) has the molecular formula C36H53N7O4 and a molecular weight of 647.87 g/mol. Its IUPAC name is N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 145186008
• Molecular Formula: C36H53N7O4
• Molecular Weight: 647.87 g/mol
• Exact Mass: 647.42
• IUPAC Name: N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CC2CCC1CN2
• InChI: InChI=1S/C36H53N7O4/c1-24(2)19-31(34(45)40-30(15-9-10-18-37)36(47)43-23-27-16-17-28(43)22-39-27)42-35(46)32(21-26-13-7-4-8-14-26)41-33(44)29(38)20-25-11-5-3-6-12-25/h3-8,11-14,24,27-32,39H,9-10,15-23,37-38H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)
• InChIKey: FAPFAKDWRYGIMY-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 171.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
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-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 145186008) is N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

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

The canonical SMILES for N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CC2CCC1CN2.

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

The InChIKey is FAPFAKDWRYGIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O4/c1-24(2)19-31(34(45)40-30(15-9-10-18-37)36(47)43-23-27-16-17-28(43)22-39-27)42-35(46)32(21-26-13-7-4-8-14-26)41-33(44)29(38)20-25-11-5-3-6-12-25/h3-8,11-14,24,27-32,39H,9-10,15-23,37-38H2,1-2H3,(H,40,45)(H,41,44)(H,42,46).

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

N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 647.87 g/mol, XLogP of 1.39, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 145186008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).