2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C25H40N6O6 — CID 18305924

About 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18305924) has the molecular formula C25H40N6O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18305924
• Molecular Formula: C25H40N6O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.30
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H40N6O6/c1-3-15(2)21(31-22(33)17(27)11-7-8-12-26)24(35)29-18(14-20(28)32)23(34)30-19(25(36)37)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-19,21H,3,7-8,11-14,26-27H2,1-2H3,(H2,28,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37)
• InChIKey: RUEWBQAPQAJZHN-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	7
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 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 18305924) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RUEWBQAPQAJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O6/c1-3-15(2)21(31-22(33)17(27)11-7-8-12-26)24(35)29-18(14-20(28)32)23(34)30-19(25(36)37)13-16-9-5-4-6-10-16/h4-6,9-10,15,17-19,21H,3,7-8,11-14,26-27H2,1-2H3,(H2,28,32)(H,29,35)(H,30,34)(H,31,33)(H,36,37).

What are the key properties of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 520.63 g/mol, XLogP of -0.85, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18305924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).