18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C30H51N3O8 — CID 154643354

About 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 154643354) has the molecular formula C30H51N3O8 and a molecular weight of 581.75 g/mol. Its IUPAC name is 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 154643354
• Molecular Formula: C30H51N3O8
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.37
• IUPAC Name: 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CC1CC(=O)N(CCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C30H51N3O8/c1-23-22-27(36)33(29(23)39)21-20-31-25(34)19-18-24(30(40)41)32-26(35)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-28(37)38/h23-24H,2-22H2,1H3,(H,31,34)(H,32,35)(H,37,38)(H,40,41)
• InChIKey: SWXWMFSWHOQSCE-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 170.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 154643354) is 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CC1CC(=O)N(CCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C1=O.

What is the InChIKey of 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is SWXWMFSWHOQSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O8/c1-23-22-27(36)33(29(23)39)21-20-31-25(34)19-18-24(30(40)41)32-26(35)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-28(37)38/h23-24H,2-22H2,1H3,(H,31,34)(H,32,35)(H,37,38)(H,40,41).

What are the key properties of 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 581.75 g/mol, XLogP of 4.17, 25 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 154643354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).