4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid

C18H28N4O10 — CID 123990524

About 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid

4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 123990524) has the molecular formula C18H28N4O10 and a molecular weight of 460.44 g/mol. Its IUPAC name is 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 123990524
• Molecular Formula: C18H28N4O10
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.18
• IUPAC Name: 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)NC(CC(C=O)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O
• InChI: InChI=1S/C18H28N4O10/c1-9(25)20-13(6-10(7-23)8-24)18(32)22-12(3-5-15(28)29)17(31)21-11(16(19)30)2-4-14(26)27/h7,10-13,24H,2-6,8H2,1H3,(H2,19,30)(H,20,25)(H,21,31)(H,22,32)(H,26,27)(H,28,29)
• InChIKey: VUKINUGCFPWFGD-UHFFFAOYSA-N
• XLogP: -3.13
• TPSA: 242.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid (CID 123990524) is 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)NC(CC(C=O)CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O.

What is the InChIKey of 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is VUKINUGCFPWFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O10/c1-9(25)20-13(6-10(7-23)8-24)18(32)22-12(3-5-15(28)29)17(31)21-11(16(19)30)2-4-14(26)27/h7,10-13,24H,2-6,8H2,1H3,(H2,19,30)(H,20,25)(H,21,31)(H,22,32)(H,26,27)(H,28,29).

What are the key properties of 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid?

4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 460.44 g/mol, XLogP of -3.13, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 123990524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).