4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

C18H33N7O8 — CID 18308368

About 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18308368) has the molecular formula C18H33N7O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18308368
• Molecular Formula: C18H33N7O8
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.24
• IUPAC Name: 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H33N7O8/c19-6-2-1-3-9(20)15(29)25-12(8-26)17(31)23-10(4-5-13(21)27)16(30)24-11(18(32)33)7-14(22)28/h9-12,26H,1-8,19-20H2,(H2,21,27)(H2,22,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33)
• InChIKey: FZLHJZFXPREXLI-UHFFFAOYSA-N
• XLogP: -4.89
• TPSA: 283.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	-4.89
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-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 18308368) is 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is FZLHJZFXPREXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O8/c19-6-2-1-3-9(20)15(29)25-12(8-26)17(31)23-10(4-5-13(21)27)16(30)24-11(18(32)33)7-14(22)28/h9-12,26H,1-8,19-20H2,(H2,21,27)(H2,22,28)(H,23,31)(H,24,30)(H,25,29)(H,32,33).

What are the key properties of 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 475.50 g/mol, XLogP of -4.89, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18308368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).