6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid

C19H36N6O6 — CID 18480508

About 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18480508) has the molecular formula C19H36N6O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18480508
• Molecular Formula: C19H36N6O6
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.27
• IUPAC Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C19H36N6O6/c1-3-11(2)16(25-17(28)12(21)7-8-14(22)26)18(29)23-10-15(27)24-13(19(30)31)6-4-5-9-20/h11-13,16H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,27)(H,25,28)(H,30,31)
• InChIKey: XSYQBWGJRPWUIK-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 219.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	-2.08
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-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid (CID 18480508) is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid.

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

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

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

The InChIKey is XSYQBWGJRPWUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O6/c1-3-11(2)16(25-17(28)12(21)7-8-14(22)26)18(29)23-10-15(27)24-13(19(30)31)6-4-5-9-20/h11-13,16H,3-10,20-21H2,1-2H3,(H2,22,26)(H,23,29)(H,24,27)(H,25,28)(H,30,31).

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

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 444.53 g/mol, XLogP of -2.08, 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-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18480508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).