6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C21H41N5O6 — CID 18295711

About 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18295711) has the molecular formula C21H41N5O6 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18295711
• Molecular Formula: C21H41N5O6
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.31
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C21H41N5O6/c1-5-13(4)17(23)20(30)25-15(10-12(2)3)18(28)26-16(11-27)19(29)24-14(21(31)32)8-6-7-9-22/h12-17,27H,5-11,22-23H2,1-4H3,(H,24,29)(H,25,30)(H,26,28)(H,31,32)
• InChIKey: WYPMQFXWPUZRHQ-UHFFFAOYSA-N
• XLogP: -0.93
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	7
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 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18295711) is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is CCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is WYPMQFXWPUZRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O6/c1-5-13(4)17(23)20(30)25-15(10-12(2)3)18(28)26-16(11-27)19(29)24-14(21(31)32)8-6-7-9-22/h12-17,27H,5-11,22-23H2,1-4H3,(H,24,29)(H,25,30)(H,26,28)(H,31,32).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 459.59 g/mol, XLogP of -0.93, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18295711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).