4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C21H36N8O6 — CID 18500427

About 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 18500427) has the molecular formula C21H36N8O6 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18500427
• Molecular Formula: C21H36N8O6
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.28
• IUPAC Name: 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H36N8O6/c1-11(2)17(29-18(31)13(23)7-12-9-25-10-26-12)20(33)27-14(5-3-4-6-22)19(32)28-15(21(34)35)8-16(24)30/h9-11,13-15,17H,3-8,22-23H2,1-2H3,(H2,24,30)(H,25,26)(H,27,33)(H,28,32)(H,29,31)(H,34,35)
• InChIKey: WNXPHSRWKLKVKS-UHFFFAOYSA-N
• XLogP: -2.52
• TPSA: 248.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	-2.52
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 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 18500427) is 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is WNXPHSRWKLKVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N8O6/c1-11(2)17(29-18(31)13(23)7-12-9-25-10-26-12)20(33)27-14(5-3-4-6-22)19(32)28-15(21(34)35)8-16(24)30/h9-11,13-15,17H,3-8,22-23H2,1-2H3,(H2,24,30)(H,25,26)(H,27,33)(H,28,32)(H,29,31)(H,34,35).

What are the key properties of 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 496.57 g/mol, XLogP of -2.52, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18500427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).