18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid

C37H62N2O9 — CID 164985817

About 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid

18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid (PubChem CID 164985817) has the molecular formula C37H62N2O9 and a molecular weight of 678.91 g/mol. Its IUPAC name is 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid
• PubChem CID: 164985817
• Molecular Formula: C37H62N2O9
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.45
• IUPAC Name: 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid
• SMILES: C=C(O)C(CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)CCCCCN1C(=O)CC(C(C)C)C1=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C37H62N2O9/c1-27(2)31-26-34(43)39(35(31)44)25-19-15-16-20-29(41)23-24-32(37(47)48)38-33(42)22-18-14-12-10-8-6-4-5-7-9-11-13-17-21-30(28(3)40)36(45)46/h27,30-32,40H,3-26H2,1-2H3,(H,38,42)(H,45,46)(H,47,48)
• InChIKey: GDLJFYPQFMDILE-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 178.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid (CID 164985817) is 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid is C=C(O)C(CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)CCCCCN1C(=O)CC(C(C)C)C1=O)C(=O)O)C(=O)O.

What is the InChIKey of 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid?

The InChIKey is GDLJFYPQFMDILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N2O9/c1-27(2)31-26-34(43)39(35(31)44)25-19-15-16-20-29(41)23-24-32(37(47)48)38-33(42)22-18-14-12-10-8-6-4-5-7-9-11-13-17-21-30(28(3)40)36(45)46/h27,30-32,40H,3-26H2,1-2H3,(H,38,42)(H,45,46)(H,47,48).

What are the key properties of 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid?

18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid has a molecular weight of 678.91 g/mol, XLogP of 7.12, 30 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-9-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-4-oxononyl]amino]-2-(1-hydroxyethenyl)-18-oxooctadecanoic acid is sourced from PubChem (CID 164985817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).