6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C23H44N6O6 — CID 18294020

About 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 18294020) has the molecular formula C23H44N6O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18294020
• Molecular Formula: C23H44N6O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.33
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C23H44N6O6/c1-5-14(4)19(26)22(33)27-15(9-10-18(25)30)20(31)29-17(12-13(2)3)21(32)28-16(23(34)35)8-6-7-11-24/h13-17,19H,5-12,24,26H2,1-4H3,(H2,25,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35)
• InChIKey: SHJJXCLYGUWQOS-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	-0.66
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-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 18294020) is 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is SHJJXCLYGUWQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O6/c1-5-14(4)19(26)22(33)27-15(9-10-18(25)30)20(31)29-17(12-13(2)3)21(32)28-16(23(34)35)8-6-7-11-24/h13-17,19H,5-12,24,26H2,1-4H3,(H2,25,30)(H,27,33)(H,28,32)(H,29,31)(H,34,35).

What are the key properties of 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 500.64 g/mol, XLogP of -0.66, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18294020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).