N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide

C45H44FN5O6 — CID 138470603

About N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide

N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide (PubChem CID 138470603) has the molecular formula C45H44FN5O6 and a molecular weight of 769.87 g/mol. Its IUPAC name is N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
• PubChem CID: 138470603
• Molecular Formula: C45H44FN5O6
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.33
• IUPAC Name: N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C45H44FN5O6/c1-29(48-43(55)38(26-30-11-5-2-6-12-30)49-40(52)28-31-13-7-3-8-14-31)41(53)45(57)51-39(27-33-19-23-36(46)24-20-33)44(56)50-37(42(47)54)25-32-17-21-35(22-18-32)34-15-9-4-10-16-34/h2-24,29,37-39H,25-28H2,1H3,(H2,47,54)(H,48,55)(H,49,52)(H,50,56)(H,51,57)
• InChIKey: GFYUXEWKZFSMIE-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 176.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?

The IUPAC name of N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide (CID 138470603) is N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide.

What is the SMILES notation for N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?

The canonical SMILES for N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide is CC(NC(=O)C(Cc1ccccc1)NC(=O)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(N)=O.

What is the InChIKey of N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?

The InChIKey is GFYUXEWKZFSMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44FN5O6/c1-29(48-43(55)38(26-30-11-5-2-6-12-30)49-40(52)28-31-13-7-3-8-14-31)41(53)45(57)51-39(27-33-19-23-36(46)24-20-33)44(56)50-37(42(47)54)25-32-17-21-35(22-18-32)34-15-9-4-10-16-34/h2-24,29,37-39H,25-28H2,1H3,(H2,47,54)(H,48,55)(H,49,52)(H,50,56)(H,51,57).

What are the key properties of N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide?

N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide has a molecular weight of 769.87 g/mol, XLogP of 3.78, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-oxo-3-[[3-phenyl-2-[(2-phenylacetyl)amino]propanoyl]amino]butanamide is sourced from PubChem (CID 138470603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).