N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide

C34H38FN5O6 — CID 138470460

About N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide

N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide (PubChem CID 138470460) has the molecular formula C34H38FN5O6 and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide.

Molecular Properties

• Compound Name: N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
• PubChem CID: 138470460
• Molecular Formula: C34H38FN5O6
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.28
• IUPAC Name: N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide
• SMILES: CC(NC(=O)C(Cc1cccc(F)c1)NC(=O)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C)(C)C(N)=O
• InChI: InChI=1S/C34H38FN5O6/c1-21(29(42)32(45)39-27(18-22-11-6-4-7-12-22)31(44)40-34(2,3)33(36)46)37-30(43)26(19-24-15-10-16-25(35)17-24)38-28(41)20-23-13-8-5-9-14-23/h4-17,21,26-27H,18-20H2,1-3H3,(H2,36,46)(H,37,43)(H,38,41)(H,39,45)(H,40,44)
• InChIKey: HKTWDVWYKVCNBC-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 176.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	1.28
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-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide?

The IUPAC name of N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide (CID 138470460) is N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide.

What is the SMILES notation for N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide?

The canonical SMILES for N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide is CC(NC(=O)C(Cc1cccc(F)c1)NC(=O)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccccc1)C(=O)NC(C)(C)C(N)=O.

What is the InChIKey of N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide?

The InChIKey is HKTWDVWYKVCNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O6/c1-21(29(42)32(45)39-27(18-22-11-6-4-7-12-22)31(44)40-34(2,3)33(36)46)37-30(43)26(19-24-15-10-16-25(35)17-24)38-28(41)20-23-13-8-5-9-14-23/h4-17,21,26-27H,18-20H2,1-3H3,(H2,36,46)(H,37,43)(H,38,41)(H,39,45)(H,40,44).

What are the key properties of N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide?

N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide has a molecular weight of 631.71 g/mol, XLogP of 1.28, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-[[3-(3-fluorophenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanamide is sourced from PubChem (CID 138470460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).