6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C21H36N8O7 — CID 18499137

About 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 18499137) has the molecular formula C21H36N8O7 and a molecular weight of 512.57 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 18499137
• Molecular Formula: C21H36N8O7
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.27
• IUPAC Name: 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H36N8O7/c1-11(30)17(29-18(32)13(23)8-12-9-25-10-26-12)20(34)27-14(5-6-16(24)31)19(33)28-15(21(35)36)4-2-3-7-22/h9-11,13-15,17,30H,2-8,22-23H2,1H3,(H2,24,31)(H,25,26)(H,27,34)(H,28,33)(H,29,32)(H,35,36)
• InChIKey: JIVIQQVSPSRHKL-UHFFFAOYSA-N
• XLogP: -3.41
• TPSA: 268.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	-3.41
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-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 18499137) is 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is CC(O)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is JIVIQQVSPSRHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N8O7/c1-11(30)17(29-18(32)13(23)8-12-9-25-10-26-12)20(34)27-14(5-6-16(24)31)19(33)28-15(21(35)36)4-2-3-7-22/h9-11,13-15,17,30H,2-8,22-23H2,1H3,(H2,24,31)(H,25,26)(H,27,34)(H,28,33)(H,29,32)(H,35,36).

What are the key properties of 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 512.57 g/mol, XLogP of -3.41, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18499137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).