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

C27H45N5O5 — CID 18307640

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 18307640) has the molecular formula C27H45N5O5 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18307640
• Molecular Formula: C27H45N5O5
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.34
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C27H45N5O5/c1-5-18(4)23(26(35)31-22(27(36)37)15-17(2)3)32-25(34)21(16-19-11-7-6-8-12-19)30-24(33)20(29)13-9-10-14-28/h6-8,11-12,17-18,20-23H,5,9-10,13-16,28-29H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37)
• InChIKey: DNRRHCDKDQYNQL-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	1.32
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-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 18307640) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is DNRRHCDKDQYNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O5/c1-5-18(4)23(26(35)31-22(27(36)37)15-17(2)3)32-25(34)21(16-19-11-7-6-8-12-19)30-24(33)20(29)13-9-10-14-28/h6-8,11-12,17-18,20-23H,5,9-10,13-16,28-29H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)(H,36,37).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 519.69 g/mol, XLogP of 1.32, 17 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-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18307640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).