2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C26H42N6O6 — CID 18480988

About 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18480988) has the molecular formula C26H42N6O6 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18480988
• Molecular Formula: C26H42N6O6
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.32
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H42N6O6/c1-16(2)14-20(31-23(34)18(28)11-12-22(29)33)25(36)30-19(10-6-7-13-27)24(35)32-21(26(37)38)15-17-8-4-3-5-9-17/h3-5,8-9,16,18-21H,6-7,10-15,27-28H2,1-2H3,(H2,29,33)(H,30,36)(H,31,34)(H,32,35)(H,37,38)
• InChIKey: UCFYAZKLRKMAFI-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 219.73 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	534.66
LogP ≤ 5	-0.46
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-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18480988) is 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is UCFYAZKLRKMAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O6/c1-16(2)14-20(31-23(34)18(28)11-12-22(29)33)25(36)30-19(10-6-7-13-27)24(35)32-21(26(37)38)15-17-8-4-3-5-9-17/h3-5,8-9,16,18-21H,6-7,10-15,27-28H2,1-2H3,(H2,29,33)(H,30,36)(H,31,34)(H,32,35)(H,37,38).

What are the key properties of 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 534.66 g/mol, XLogP of -0.46, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18480988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).