6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C21H39N7O8 — CID 22656579

About 6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 22656579) has the molecular formula C21H39N7O8 and a molecular weight of 517.58 g/mol. Its IUPAC name is 6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 22656579
• Molecular Formula: C21H39N7O8
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.29
• IUPAC Name: 6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H39N7O8/c22-9-3-1-5-13(26-18(32)12(24)11-16(25)29)19(33)27-14(7-8-17(30)31)20(34)28-15(21(35)36)6-2-4-10-23/h12-15H,1-11,22-24H2,(H2,25,29)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)
• InChIKey: XMIWLJZCISMBTP-UHFFFAOYSA-N
• XLogP: -3.15
• TPSA: 283.05 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	517.58
LogP ≤ 5	-3.15
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-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 22656579) is 6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is XMIWLJZCISMBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O8/c22-9-3-1-5-13(26-18(32)12(24)11-16(25)29)19(33)27-14(7-8-17(30)31)20(34)28-15(21(35)36)6-2-4-10-23/h12-15H,1-11,22-24H2,(H2,25,29)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36).

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

6-amino-2-[[2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 517.58 g/mol, XLogP of -3.15, 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-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 22656579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).