2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid

C24H36N6O6 — CID 19942288

About 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid

2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19942288) has the molecular formula C24H36N6O6 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 19942288
• Molecular Formula: C24H36N6O6
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C24H36N6O6/c1-13(28-22(33)17(26)11-15-12-27-18-8-4-3-7-16(15)18)21(32)29-19(9-5-6-10-25)23(34)30-20(14(2)31)24(35)36/h3-4,7-8,12-14,17,19-20,27,31H,5-6,9-11,25-26H2,1-2H3,(H,28,33)(H,29,32)(H,30,34)(H,35,36)
• InChIKey: LJASFMLWRGMJSD-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 19942288) is 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is LJASFMLWRGMJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O6/c1-13(28-22(33)17(26)11-15-12-27-18-8-4-3-7-16(15)18)21(32)29-19(9-5-6-10-25)23(34)30-20(14(2)31)24(35)36/h3-4,7-8,12-14,17,19-20,27,31H,5-6,9-11,25-26H2,1-2H3,(H,28,33)(H,29,32)(H,30,34)(H,35,36).

What are the key properties of 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid?

2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 504.59 g/mol, XLogP of -0.89, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19942288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).