2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C24H39N5O5 — CID 18306127

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 18306127) has the molecular formula C24H39N5O5 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 18306127
• Molecular Formula: C24H39N5O5
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.30
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C24H39N5O5/c1-4-15(2)20(29-21(30)18(26)12-8-9-13-25)23(32)28-19(14-17-10-6-5-7-11-17)22(31)27-16(3)24(33)34/h5-7,10-11,15-16,18-20H,4,8-9,12-14,25-26H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)(H,33,34)
• InChIKey: MMBDVXFDWACGNV-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 18306127) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

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

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

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is MMBDVXFDWACGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O5/c1-4-15(2)20(29-21(30)18(26)12-8-9-13-25)23(32)28-19(14-17-10-6-5-7-11-17)22(31)27-16(3)24(33)34/h5-7,10-11,15-16,18-20H,4,8-9,12-14,25-26H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)(H,33,34).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 477.61 g/mol, XLogP of 0.29, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18306127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).