6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

C20H34N8O7 — CID 18499057

About 6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid

6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 18499057) has the molecular formula C20H34N8O7 and a molecular weight of 498.54 g/mol. Its IUPAC name is 6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 18499057
• Molecular Formula: C20H34N8O7
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.26
• IUPAC Name: 6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H34N8O7/c1-10(29)16(28-17(31)12(22)6-11-8-24-9-25-11)19(33)27-14(7-15(23)30)18(32)26-13(20(34)35)4-2-3-5-21/h8-10,12-14,16,29H,2-7,21-22H2,1H3,(H2,23,30)(H,24,25)(H,26,32)(H,27,33)(H,28,31)(H,34,35)
• InChIKey: UBJOOCNUIQMSCN-UHFFFAOYSA-N
• XLogP: -3.80
• TPSA: 268.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	-3.80
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-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 18499057) is 6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid.

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

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

What is the InChIKey of 6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is UBJOOCNUIQMSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O7/c1-10(29)16(28-17(31)12(22)6-11-8-24-9-25-11)19(33)27-14(7-15(23)30)18(32)26-13(20(34)35)4-2-3-5-21/h8-10,12-14,16,29H,2-7,21-22H2,1H3,(H2,23,30)(H,24,25)(H,26,32)(H,27,33)(H,28,31)(H,34,35).

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

6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 498.54 g/mol, XLogP of -3.80, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18499057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).