4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C20H36N8O8 — CID 18479383

About 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 18479383) has the molecular formula C20H36N8O8 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18479383
• Molecular Formula: C20H36N8O8
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.27
• IUPAC Name: 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C20H36N8O8/c21-8-2-1-3-11(18(33)28-13(20(35)36)9-16(25)31)27-19(34)12(5-7-15(24)30)26-17(32)10(22)4-6-14(23)29/h10-13H,1-9,21-22H2,(H2,23,29)(H2,24,30)(H2,25,31)(H,26,32)(H,27,34)(H,28,33)(H,35,36)
• InChIKey: YVHNVDNQNBZHQK-UHFFFAOYSA-N
• XLogP: -4.61
• TPSA: 305.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	-4.61
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 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 18479383) is 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is YVHNVDNQNBZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8O8/c21-8-2-1-3-11(18(33)28-13(20(35)36)9-16(25)31)27-19(34)12(5-7-15(24)30)26-17(32)10(22)4-6-14(23)29/h10-13H,1-9,21-22H2,(H2,23,29)(H2,24,30)(H2,25,31)(H,26,32)(H,27,34)(H,28,33)(H,35,36).

What are the key properties of 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 516.56 g/mol, XLogP of -4.61, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18479383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).