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

C21H38N6O9 — CID 22697062

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

6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (PubChem CID 22697062) has the molecular formula C21H38N6O9 and a molecular weight of 518.57 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• PubChem CID: 22697062
• Molecular Formula: C21H38N6O9
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.27
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H38N6O9/c22-9-3-1-5-13(25-18(32)12(24)7-8-16(28)29)19(33)27-15(11-17(30)31)20(34)26-14(21(35)36)6-2-4-10-23/h12-15H,1-11,22-24H2,(H,25,32)(H,26,34)(H,27,33)(H,28,29)(H,30,31)(H,35,36)
• InChIKey: JAHGHILHUJZLNV-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-2.55
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-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid (CID 22697062) is 6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is JAHGHILHUJZLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O9/c22-9-3-1-5-13(25-18(32)12(24)7-8-16(28)29)19(33)27-15(11-17(30)31)20(34)26-14(21(35)36)6-2-4-10-23/h12-15H,1-11,22-24H2,(H,25,32)(H,26,34)(H,27,33)(H,28,29)(H,30,31)(H,35,36).

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

6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid has a molecular weight of 518.57 g/mol, XLogP of -2.55, 20 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-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22697062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).