2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

C17H32N6O7 — CID 18741624

About 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid

2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 18741624) has the molecular formula C17H32N6O7 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• PubChem CID: 18741624
• Molecular Formula: C17H32N6O7
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.23
• IUPAC Name: 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C17H32N6O7/c1-9(17(29)30)21-15(27)12(5-6-13(20)25)23-16(28)11(4-2-3-7-18)22-14(26)10(19)8-24/h9-12,24H,2-8,18-19H2,1H3,(H2,20,25)(H,21,27)(H,22,26)(H,23,28)(H,29,30)
• InChIKey: WUYSZIHXZHGGAI-UHFFFAOYSA-N
• XLogP: -3.74
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	-3.74
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 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid (CID 18741624) is 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

The InChIKey is WUYSZIHXZHGGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O7/c1-9(17(29)30)21-15(27)12(5-6-13(20)25)23-16(28)11(4-2-3-7-18)22-14(26)10(19)8-24/h9-12,24H,2-8,18-19H2,1H3,(H2,20,25)(H,21,27)(H,22,26)(H,23,28)(H,29,30).

What are the key properties of 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid?

2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 432.48 g/mol, XLogP of -3.74, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 18741624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).