3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate

C35H46N4O6 — CID 22327172

About 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate

3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate (PubChem CID 22327172) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate
• PubChem CID: 22327172
• Molecular Formula: C35H46N4O6
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.34
• IUPAC Name: 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate
• SMILES: CC(=O)OCCCNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC(C)(C)N
• InChI: InChI=1S/C35H46N4O6/c1-25(40)45-19-11-18-37-33(42)30(21-26-12-7-6-8-13-26)39(5)34(43)31(38(4)32(41)23-44-24-35(2,3)36)22-27-16-17-28-14-9-10-15-29(28)20-27/h6-10,12-17,20,30-31H,11,18-19,21-24,36H2,1-5H3,(H,37,42)
• InChIKey: KRCUOTUDULFNDD-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate?

The IUPAC name of 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate (CID 22327172) is 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate.

What is the SMILES notation for 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate?

The canonical SMILES for 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate is CC(=O)OCCCNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1ccc2ccccc2c1)N(C)C(=O)COCC(C)(C)N.

What is the InChIKey of 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate?

The InChIKey is KRCUOTUDULFNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-25(40)45-19-11-18-37-33(42)30(21-26-12-7-6-8-13-26)39(5)34(43)31(38(4)32(41)23-44-24-35(2,3)36)22-27-16-17-28-14-9-10-15-29(28)20-27/h6-10,12-17,20,30-31H,11,18-19,21-24,36H2,1-5H3,(H,37,42).

What are the key properties of 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate?

3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate has a molecular weight of 618.78 g/mol, XLogP of 3.10, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate is sourced from PubChem (CID 22327172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).