6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid

C18H34N6O6 — CID 22659668

About 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 22659668) has the molecular formula C18H34N6O6 and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 22659668
• Molecular Formula: C18H34N6O6
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.25
• IUPAC Name: 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H34N6O6/c1-9(2)14(24-16(27)11(20)8-13(21)25)17(28)22-10(3)15(26)23-12(18(29)30)6-4-5-7-19/h9-12,14H,4-8,19-20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30)
• InChIKey: AJRROWWVZFZSOL-UHFFFAOYSA-N
• XLogP: -2.47
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid (CID 22659668) is 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid?

The canonical SMILES for 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid is CC(NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)C)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid?

The InChIKey is AJRROWWVZFZSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O6/c1-9(2)14(24-16(27)11(20)8-13(21)25)17(28)22-10(3)15(26)23-12(18(29)30)6-4-5-7-19/h9-12,14H,4-8,19-20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,26)(H,24,27)(H,29,30).

What are the key properties of 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid?

6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 430.51 g/mol, XLogP of -2.47, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 22659668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).