2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C26H43N5O5 — CID 18306543

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18306543) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18306543
• Molecular Formula: C26H43N5O5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.33
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C26H43N5O5/c1-16(2)14-20(29-23(32)19(28)12-8-9-13-27)24(33)30-21(15-18-10-6-5-7-11-18)25(34)31-22(17(3)4)26(35)36/h5-7,10-11,16-17,19-22H,8-9,12-15,27-28H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36)
• InChIKey: LHVKCFYKYIOCAR-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	0.93
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)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 18306543) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is LHVKCFYKYIOCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-16(2)14-20(29-23(32)19(28)12-8-9-13-27)24(33)30-21(15-18-10-6-5-7-11-18)25(34)31-22(17(3)4)26(35)36/h5-7,10-11,16-17,19-22H,8-9,12-15,27-28H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)(H,35,36).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 505.66 g/mol, XLogP of 0.93, 16 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)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18306543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).