6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

C23H47N7O5S — CID 19998151

About 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 19998151) has the molecular formula C23H47N7O5S and a molecular weight of 533.74 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 19998151
• Molecular Formula: C23H47N7O5S
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.34
• IUPAC Name: 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C23H47N7O5S/c1-36-15-11-16(27)20(31)28-17(8-2-5-12-24)21(32)29-18(9-3-6-13-25)22(33)30-19(23(34)35)10-4-7-14-26/h16-19H,2-15,24-27H2,1H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)
• InChIKey: CFWQAGHFZYZEFW-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 228.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	8
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 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (CID 19998151) is 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is CSCCC(N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is CFWQAGHFZYZEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N7O5S/c1-36-15-11-16(27)20(31)28-17(8-2-5-12-24)21(32)29-18(9-3-6-13-25)22(33)30-19(23(34)35)10-4-7-14-26/h16-19H,2-15,24-27H2,1H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35).

What are the key properties of 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 533.74 g/mol, XLogP of -1.01, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 19998151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).