5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid

C36H63N3O8 — CID 170097537

About 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid

5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 170097537) has the molecular formula C36H63N3O8 and a molecular weight of 665.91 g/mol. Its IUPAC name is 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
• PubChem CID: 170097537
• Molecular Formula: C36H63N3O8
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.46
• IUPAC Name: 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
• SMILES: CC(NC(=O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC=O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C36H63N3O8/c1-28(35(44)45)38-33(42)25-24-31(36(46)47)39-34(43)30-22-20-29(21-23-30)27-37-32(41)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-26-40/h26,28-31H,2-25,27H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)
• InChIKey: PGVJDFFRPIQBEQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 178.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid?

The IUPAC name of 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid (CID 170097537) is 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid?

The canonical SMILES for 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid is CC(NC(=O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC=O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid?

The InChIKey is PGVJDFFRPIQBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N3O8/c1-28(35(44)45)38-33(42)25-24-31(36(46)47)39-34(43)30-22-20-29(21-23-30)27-37-32(41)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-26-40/h26,28-31H,2-25,27H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47).

What are the key properties of 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid?

5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 665.91 g/mol, XLogP of 6.07, 29 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 170097537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).