2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid

C36H61N3O10 — CID 167145682

About 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid

2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid (PubChem CID 167145682) has the molecular formula C36H61N3O10 and a molecular weight of 695.90 g/mol. Its IUPAC name is 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid
• PubChem CID: 167145682
• Molecular Formula: C36H61N3O10
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.44
• IUPAC Name: 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid
• SMILES: CC1CC(=O)N(CCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C36H61N3O10/c1-27-25-31(42)39(32(27)43)24-20-16-18-21-29(40)37-26-28(33(44)45)38-30(41)22-17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-36(2,34(46)47)35(48)49/h27-28H,3-26H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)(H,48,49)
• InChIKey: AZLANOLXQGECEL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 207.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	5.43
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-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid?

The IUPAC name of 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid (CID 167145682) is 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid.

What is the SMILES notation for 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid?

The canonical SMILES for 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid is CC1CC(=O)N(CCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)O)C(=O)O)C1=O.

What is the InChIKey of 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid?

The InChIKey is AZLANOLXQGECEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N3O10/c1-27-25-31(42)39(32(27)43)24-20-16-18-21-29(40)37-26-28(33(44)45)38-30(41)22-17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23-36(2,34(46)47)35(48)49/h27-28H,3-26H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)(H,48,49).

What are the key properties of 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid?

2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid has a molecular weight of 695.90 g/mol, XLogP of 5.43, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18-[[1-carboxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]-18-oxooctadecyl]-2-methylpropanedioic acid is sourced from PubChem (CID 167145682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).