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

C22H42N6O6 — CID 18481146

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

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 18481146) has the molecular formula C22H42N6O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 18481146
• Molecular Formula: C22H42N6O6
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.32
• IUPAC Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C22H42N6O6/c1-12(2)11-16(27-19(30)14(24)8-9-17(25)29)20(31)28-18(13(3)4)21(32)26-15(22(33)34)7-5-6-10-23/h12-16,18H,5-11,23-24H2,1-4H3,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: YDPUDDYQESYSOU-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	-1.05
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-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 18481146) is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is YDPUDDYQESYSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O6/c1-12(2)11-16(27-19(30)14(24)8-9-17(25)29)20(31)28-18(13(3)4)21(32)26-15(22(33)34)7-5-6-10-23/h12-16,18H,5-11,23-24H2,1-4H3,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34).

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

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 486.61 g/mol, XLogP of -1.05, 17 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-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18481146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).