6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C20H36N6O9 — CID 18747603

About 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 18747603) has the molecular formula C20H36N6O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 18747603
• Molecular Formula: C20H36N6O9
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.25
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H36N6O9/c1-10(27)16(23)19(33)25-11(5-7-14(22)28)17(31)24-12(6-8-15(29)30)18(32)26-13(20(34)35)4-2-3-9-21/h10-13,16,27H,2-9,21,23H2,1H3,(H2,22,28)(H,24,31)(H,25,33)(H,26,32)(H,29,30)(H,34,35)
• InChIKey: WTVBLIRCPMICQR-UHFFFAOYSA-N
• XLogP: -3.51
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	-3.51
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-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 18747603) is 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is CC(O)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is WTVBLIRCPMICQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O9/c1-10(27)16(23)19(33)25-11(5-7-14(22)28)17(31)24-12(6-8-15(29)30)18(32)26-13(20(34)35)4-2-3-9-21/h10-13,16,27H,2-9,21,23H2,1H3,(H2,22,28)(H,24,31)(H,25,33)(H,26,32)(H,29,30)(H,34,35).

What are the key properties of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 504.54 g/mol, XLogP of -3.51, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18747603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).