2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C21H41N5O6 — CID 18299079

About 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18299079) has the molecular formula C21H41N5O6 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18299079
• Molecular Formula: C21H41N5O6
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.31
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O
• InChI: InChI=1S/C21H41N5O6/c1-11(2)10-14(23)18(28)24-15(8-6-7-9-22)19(29)26-17(13(5)27)20(30)25-16(12(3)4)21(31)32/h11-17,27H,6-10,22-23H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H,31,32)
• InChIKey: AEVKBVXLNWDMGZ-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	-0.94
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 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 18299079) is 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(C)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is AEVKBVXLNWDMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O6/c1-11(2)10-14(23)18(28)24-15(8-6-7-9-22)19(29)26-17(13(5)27)20(30)25-16(12(3)4)21(31)32/h11-17,27H,6-10,22-23H2,1-5H3,(H,24,28)(H,25,30)(H,26,29)(H,31,32).

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 459.59 g/mol, XLogP of -0.94, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18299079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).