6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid

C21H38N6O8 — CID 22655781

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

6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid (PubChem CID 22655781) has the molecular formula C21H38N6O8 and a molecular weight of 502.57 g/mol. Its IUPAC name is 6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid
• PubChem CID: 22655781
• Molecular Formula: C21H38N6O8
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.28
• IUPAC Name: 6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H38N6O8/c1-3-11(2)17(27-18(31)12(23)10-15(24)28)20(33)25-13(7-8-16(29)30)19(32)26-14(21(34)35)6-4-5-9-22/h11-14,17H,3-10,22-23H2,1-2H3,(H2,24,28)(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35)
• InChIKey: HRYCSTVOIMPETN-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	-2.23
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-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid (CID 22655781) is 6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is HRYCSTVOIMPETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O8/c1-3-11(2)17(27-18(31)12(23)10-15(24)28)20(33)25-13(7-8-16(29)30)19(32)26-14(21(34)35)6-4-5-9-22/h11-14,17H,3-10,22-23H2,1-2H3,(H2,24,28)(H,25,33)(H,26,32)(H,27,31)(H,29,30)(H,34,35).

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

6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid has a molecular weight of 502.57 g/mol, XLogP of -2.23, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 22655781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).