2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid

C34H57N3O10 — CID 154643264

About 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid

2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid (PubChem CID 154643264) has the molecular formula C34H57N3O10 and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid
• PubChem CID: 154643264
• Molecular Formula: C34H57N3O10
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.40
• IUPAC Name: 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid
• SMILES: CC1CC(=O)N(CCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C34H57N3O10/c1-25-23-29(40)37(30(25)41)22-18-14-16-19-27(38)35-24-26(31(42)43)36-28(39)20-15-12-10-8-6-4-3-5-7-9-11-13-17-21-34(2,32(44)45)33(46)47/h25-26H,3-24H2,1-2H3,(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47)
• InChIKey: SISWINVRIWDWJV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 207.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid?

The IUPAC name of 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid (CID 154643264) is 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid.

What is the SMILES notation for 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid?

The canonical SMILES for 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid is CC1CC(=O)N(CCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)O)C(=O)O)C1=O.

What is the InChIKey of 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid?

The InChIKey is SISWINVRIWDWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N3O10/c1-25-23-29(40)37(30(25)41)22-18-14-16-19-27(38)35-24-26(31(42)43)36-28(39)20-15-12-10-8-6-4-3-5-7-9-11-13-17-21-34(2,32(44)45)33(46)47/h25-26H,3-24H2,1-2H3,(H,35,38)(H,36,39)(H,42,43)(H,44,45)(H,46,47).

What are the key properties of 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid?

2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid has a molecular weight of 667.84 g/mol, XLogP of 4.65, 28 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-16-oxohexadecyl]-2-methylpropanedioic acid is sourced from PubChem (CID 154643264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).