2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid

C26H40N3O8P — CID 67580292

About 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid

2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid (PubChem CID 67580292) has the molecular formula C26H40N3O8P and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid
• PubChem CID: 67580292
• Molecular Formula: C26H40N3O8P
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.26
• IUPAC Name: 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid
• SMILES: CC(=O)NC(Cc1ccc(P(=O)(O)O)cc1)C(=O)NC(CCC(=O)N(C)CCCC1CCCCC1)C(=O)O
• InChI: InChI=1S/C26H40N3O8P/c1-18(30)27-23(17-20-10-12-21(13-11-20)38(35,36)37)25(32)28-22(26(33)34)14-15-24(31)29(2)16-6-9-19-7-4-3-5-8-19/h10-13,19,22-23H,3-9,14-17H2,1-2H3,(H,27,30)(H,28,32)(H,33,34)(H2,35,36,37)
• InChIKey: VUPWZVDFFRUBKF-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 173.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid?

The IUPAC name of 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid (CID 67580292) is 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid is CC(=O)NC(Cc1ccc(P(=O)(O)O)cc1)C(=O)NC(CCC(=O)N(C)CCCC1CCCCC1)C(=O)O.

What is the InChIKey of 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid?

The InChIKey is VUPWZVDFFRUBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N3O8P/c1-18(30)27-23(17-20-10-12-21(13-11-20)38(35,36)37)25(32)28-22(26(33)34)14-15-24(31)29(2)16-6-9-19-7-4-3-5-8-19/h10-13,19,22-23H,3-9,14-17H2,1-2H3,(H,27,30)(H,28,32)(H,33,34)(H2,35,36,37).

What are the key properties of 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid?

2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid has a molecular weight of 553.59 g/mol, XLogP of 1.71, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-acetamido-3-(4-phosphonophenyl)propanoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 67580292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).