N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C39H55F2N7O5 — CID 146586370

About N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 146586370) has the molecular formula C39H55F2N7O5 and a molecular weight of 739.91 g/mol. Its IUPAC name is N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 146586370
• Molecular Formula: C39H55F2N7O5
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.42
• IUPAC Name: N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(=O)N1CCC2(CN(C(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(Cc3ccccc3)NC(=O)C(N)Cc3ccccc3)C2)C(F)(F)C1
• InChI: InChI=1S/C39H55F2N7O5/c1-26(2)20-32(46-36(52)33(22-29-14-8-5-9-15-29)45-34(50)30(43)21-28-12-6-4-7-13-28)35(51)44-31(16-10-11-18-42)37(53)48-23-38(24-48)17-19-47(27(3)49)25-39(38,40)41/h4-9,12-15,26,30-33H,10-11,16-25,42-43H2,1-3H3,(H,44,51)(H,45,50)(H,46,52)
• InChIKey: JPPSKZQUGRGUBY-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 179.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
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-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 146586370) is N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(=O)N1CCC2(CN(C(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(Cc3ccccc3)NC(=O)C(N)Cc3ccccc3)C2)C(F)(F)C1.

What is the InChIKey of N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is JPPSKZQUGRGUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55F2N7O5/c1-26(2)20-32(46-36(52)33(22-29-14-8-5-9-15-29)45-34(50)30(43)21-28-12-6-4-7-13-28)35(51)44-31(16-10-11-18-42)37(53)48-23-38(24-48)17-19-47(27(3)49)25-39(38,40)41/h4-9,12-15,26,30-33H,10-11,16-25,42-43H2,1-3H3,(H,44,51)(H,45,50)(H,46,52).

What are the key properties of N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 739.91 g/mol, XLogP of 2.14, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 146586370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).