2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C22H43N5O5 — CID 22702297

About 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 22702297) has the molecular formula C22H43N5O5 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22702297
• Molecular Formula: C22H43N5O5
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.33
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C22H43N5O5/c1-7-14(6)16(24)20(29)26-17(12(2)3)21(30)25-15(10-8-9-11-23)19(28)27-18(13(4)5)22(31)32/h12-18H,7-11,23-24H2,1-6H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
• InChIKey: RBTWFTDDBAQKAB-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	0.34
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-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 22702297) is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is RBTWFTDDBAQKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O5/c1-7-14(6)16(24)20(29)26-17(12(2)3)21(30)25-15(10-8-9-11-23)19(28)27-18(13(4)5)22(31)32/h12-18H,7-11,23-24H2,1-6H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32).

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

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 457.62 g/mol, XLogP of 0.34, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22702297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).