6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C22H43N7O6 — CID 18303295

About 6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18303295) has the molecular formula C22H43N7O6 and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18303295
• Molecular Formula: C22H43N7O6
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.33
• IUPAC Name: 6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C22H43N7O6/c1-3-13(2)18(21(33)27-15(22(34)35)9-5-7-11-24)29-20(32)16(12-17(26)30)28-19(31)14(25)8-4-6-10-23/h13-16,18H,3-12,23-25H2,1-2H3,(H2,26,30)(H,27,33)(H,28,31)(H,29,32)(H,34,35)
• InChIKey: QWZDCNLMTONIOJ-UHFFFAOYSA-N
• XLogP: -1.97
• TPSA: 245.75 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	501.63
LogP ≤ 5	-1.97
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 6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18303295) is 6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is QWZDCNLMTONIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N7O6/c1-3-13(2)18(21(33)27-15(22(34)35)9-5-7-11-24)29-20(32)16(12-17(26)30)28-19(31)14(25)8-4-6-10-23/h13-16,18H,3-12,23-25H2,1-2H3,(H2,26,30)(H,27,33)(H,28,31)(H,29,32)(H,34,35).

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

6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 501.63 g/mol, XLogP of -1.97, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18303295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).