6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C26H41N5O7 — CID 22696863

About 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 22696863) has the molecular formula C26H41N5O7 and a molecular weight of 535.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 22696863
• Molecular Formula: C26H41N5O7
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.30
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C26H41N5O7/c1-16(2)14-20(30-23(34)18(28)11-12-22(32)33)24(35)31-21(15-17-8-4-3-5-9-17)25(36)29-19(26(37)38)10-6-7-13-27/h3-5,8-9,16,18-21H,6-7,10-15,27-28H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)(H,32,33)(H,37,38)
• InChIKey: URGVZAZBENNTTF-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	0.14
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 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 22696863) is 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

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

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

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is URGVZAZBENNTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O7/c1-16(2)14-20(30-23(34)18(28)11-12-22(32)33)24(35)31-21(15-17-8-4-3-5-9-17)25(36)29-19(26(37)38)10-6-7-13-27/h3-5,8-9,16,18-21H,6-7,10-15,27-28H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)(H,32,33)(H,37,38).

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

6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 535.64 g/mol, XLogP of 0.14, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22696863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).