2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

C24H41N5O9 — CID 123522191

About 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 123522191) has the molecular formula C24H41N5O9 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• PubChem CID: 123522191
• Molecular Formula: C24H41N5O9
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.29
• IUPAC Name: 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES: CCCCNC(=O)CCCNC(=O)CCC(NC(=O)CCCNC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H41N5O9/c1-3-4-13-25-19(31)7-5-14-26-21(33)12-10-18(24(37)38)29-22(34)8-6-15-27-20(32)11-9-17(23(35)36)28-16(2)30/h17-18H,3-15H2,1-2H3,(H,25,31)(H,26,33)(H,27,32)(H,28,30)(H,29,34)(H,35,36)(H,37,38)
• InChIKey: VQLAAOLANXXCQT-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 220.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	-0.59
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 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (CID 123522191) is 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is CCCCNC(=O)CCCNC(=O)CCC(NC(=O)CCCNC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O.

What is the InChIKey of 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The InChIKey is VQLAAOLANXXCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O9/c1-3-4-13-25-19(31)7-5-14-26-21(33)12-10-18(24(37)38)29-22(34)8-6-15-27-20(32)11-9-17(23(35)36)28-16(2)30/h17-18H,3-15H2,1-2H3,(H,25,31)(H,26,33)(H,27,32)(H,28,30)(H,29,34)(H,35,36)(H,37,38).

What are the key properties of 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 543.62 g/mol, XLogP of -0.59, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123522191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).