2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C25H39N5O7 — CID 18307520

About 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 18307520) has the molecular formula C25H39N5O7 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18307520
• Molecular Formula: C25H39N5O7
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C25H39N5O7/c1-15(2)12-20(25(36)37)30-24(35)19(14-21(31)32)29-23(34)18(13-16-8-4-3-5-9-16)28-22(33)17(27)10-6-7-11-26/h3-5,8-9,15,17-20H,6-7,10-14,26-27H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37)
• InChIKey: LYGDSLABEHNEPY-UHFFFAOYSA-N
• XLogP: -0.25
• TPSA: 213.94 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	521.62
LogP ≤ 5	-0.25
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-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 18307520) is 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is LYGDSLABEHNEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O7/c1-15(2)12-20(25(36)37)30-24(35)19(14-21(31)32)29-23(34)18(13-16-8-4-3-5-9-16)28-22(33)17(27)10-6-7-11-26/h3-5,8-9,15,17-20H,6-7,10-14,26-27H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)(H,36,37).

What are the key properties of 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 521.62 g/mol, XLogP of -0.25, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18307520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).