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

C22H42N6O7 — CID 18296023

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

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18296023) has the molecular formula C22H42N6O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 18296023
• Molecular Formula: C22H42N6O7
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.31
• IUPAC Name: 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H42N6O7/c1-3-13(2)18(25)21(33)27-15(9-5-7-11-24)19(31)26-14(8-4-6-10-23)20(32)28-16(22(34)35)12-17(29)30/h13-16,18H,3-12,23-25H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35)
• InChIKey: BBDWPVFEAKIUIH-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18296023) is 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is BBDWPVFEAKIUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O7/c1-3-13(2)18(25)21(33)27-15(9-5-7-11-24)19(31)26-14(8-4-6-10-23)20(32)28-16(22(34)35)12-17(29)30/h13-16,18H,3-12,23-25H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35).

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

2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 502.61 g/mol, XLogP of -1.37, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18296023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).