(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid

C22H44N8O6 — CID 134826235

About (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 134826235) has the molecular formula C22H44N8O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 134826235
• Molecular Formula: C22H44N8O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.34
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O
• InChI: InChI=1S/C22H44N8O6/c23-10-4-1-7-15(26)20(33)27-13-18(31)29-16(8-2-5-11-24)21(34)28-14-19(32)30-17(22(35)36)9-3-6-12-25/h15-17H,1-14,23-26H2,(H,27,33)(H,28,34)(H,29,31)(H,30,32)(H,35,36)/t15-,16-,17-/m0/s1
• InChIKey: JNRMHGBQAMTBQC-ULQDDVLXSA-N
• XLogP: -3.01
• TPSA: 257.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid (CID 134826235) is (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is JNRMHGBQAMTBQC-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H44N8O6/c23-10-4-1-7-15(26)20(33)27-13-18(31)29-16(8-2-5-11-24)21(34)28-14-19(32)30-17(22(35)36)9-3-6-12-25/h15-17H,1-14,23-26H2,(H,27,33)(H,28,34)(H,29,31)(H,30,32)(H,35,36)/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 516.64 g/mol, XLogP of -3.01, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 134826235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).