2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C22H43N5O6 — CID 18748921

About 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18748921) has the molecular formula C22H43N5O6 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18748921
• Molecular Formula: C22H43N5O6
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.32
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)C(C)O)C(C)CC)C(=O)O
• InChI: InChI=1S/C22H43N5O6/c1-6-12(3)17(26-20(30)16(24)14(5)28)21(31)25-15(10-8-9-11-23)19(29)27-18(22(32)33)13(4)7-2/h12-18,28H,6-11,23-24H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33)
• InChIKey: PMZKUIGCGNZPCJ-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	-0.55
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-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 18748921) is 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)C(C)O)C(C)CC)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is PMZKUIGCGNZPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O6/c1-6-12(3)17(26-20(30)16(24)14(5)28)21(31)25-15(10-8-9-11-23)19(29)27-18(22(32)33)13(4)7-2/h12-18,28H,6-11,23-24H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 473.62 g/mol, XLogP of -0.55, 16 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-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18748921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).