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

C20H39N7O7 — CID 18741635

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

6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 18741635) has the molecular formula C20H39N7O7 and a molecular weight of 489.57 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 18741635
• Molecular Formula: C20H39N7O7
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.29
• IUPAC Name: 6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C20H39N7O7/c21-9-3-1-5-13(25-17(30)12(23)11-28)18(31)26-14(7-8-16(24)29)19(32)27-15(20(33)34)6-2-4-10-22/h12-15,28H,1-11,21-23H2,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34)
• InChIKey: JOLBJJYATHAYOB-UHFFFAOYSA-N
• XLogP: -3.63
• TPSA: 265.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	-3.63
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-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 18741635) is 6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is JOLBJJYATHAYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N7O7/c21-9-3-1-5-13(25-17(30)12(23)11-28)18(31)26-14(7-8-16(24)29)19(32)27-15(20(33)34)6-2-4-10-22/h12-15,28H,1-11,21-23H2,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)(H,33,34).

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

6-amino-2-[[5-amino-2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 489.57 g/mol, XLogP of -3.63, 19 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-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18741635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).