6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid

C21H42N6O5S — CID 22704271

About 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid

6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 22704271) has the molecular formula C21H42N6O5S and a molecular weight of 490.67 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 22704271
• Molecular Formula: C21H42N6O5S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.29
• IUPAC Name: 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H42N6O5S/c1-13(2)11-14(24)18(28)27-17(12-33)20(30)25-15(7-3-5-9-22)19(29)26-16(21(31)32)8-4-6-10-23/h13-17,33H,3-12,22-24H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
• InChIKey: NGJJECAXHCVGDN-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 202.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid (CID 22704271) is 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid is CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is NGJJECAXHCVGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O5S/c1-13(2)11-14(24)18(28)27-17(12-33)20(30)25-15(7-3-5-9-22)19(29)26-16(21(31)32)8-4-6-10-23/h13-17,33H,3-12,22-24H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32).

What are the key properties of 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid?

6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 490.67 g/mol, XLogP of -0.91, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 22704271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).