6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C21H40N6O8 — CID 18749600

About 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 18749600) has the molecular formula C21H40N6O8 and a molecular weight of 504.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 18749600
• Molecular Formula: C21H40N6O8
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.29
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H40N6O8/c1-12(28)17(24)20(33)26-13(6-2-4-10-22)18(31)25-14(8-9-16(29)30)19(32)27-15(21(34)35)7-3-5-11-23/h12-15,17,28H,2-11,22-24H2,1H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)
• InChIKey: OINJOQBHDWUQKU-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	-2.64
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 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 18749600) is 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is OINJOQBHDWUQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O8/c1-12(28)17(24)20(33)26-13(6-2-4-10-22)18(31)25-14(8-9-16(29)30)19(32)27-15(21(34)35)7-3-5-11-23/h12-15,17,28H,2-11,22-24H2,1H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35).

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

6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 504.59 g/mol, XLogP of -2.64, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18749600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).